1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane

C144H214BrCl3F14N24O15S4 — CID 157237552

IUPAC1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCC(F)(F)CC1.CCCBr.CCCCOCCN1CCC(F)(F)CC1.CS(=O)c1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.FC1(F)CCNCC1.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.OCCN1CCC(F)(F)CC1.OCCN1CCC(F)(F)CC1.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/2C24H26ClF2N5O.C18H17ClN4OS.C11H21F2NO.2C11H20N2O2.C10H17F2NO2.2C7H13F2NO.C7H13N.C6H6O3.C5H9F2N.C3H7Br.3H2S/c2*25-18-5-1-3-16-4-2-6-20(21(16)18)32-10-7-17-19(15-32)29-23(30-22(17)28)33-14-13-31-11-8-24(26,27)9-12-31;1-25(24)18-21-14-10-23(9-8-12(14)17(20)22-18)15-7-3-5-11-4-2-6-13(19)16(11)15;1-2-3-9-15-10-8-14-6-4-11(12,13)5-7-14;2*1-7-13(9(2)8-12-6)10(14)15-11(3,4)5;1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13;2*8-7(9)1-3-10(4-2-7)5-6-11;1-4-5-7(2)6-8-3;1-3-5(7)9-6(8)4-2;6-5(7)1-3-8-4-2-5;1-2-3-4;;;/h2*1-6H,7-15H2,(H2,28,29,30);2-7H,8-10H2,1H3,(H2,20,21,22);2-10H2,1H3;2*9H,7-8H2,1-5H3;4-7H2,1-3H3;2*11H,1-6H2;7H,4-6H2,1-2H3;3-4H,1-2H2;8H,1-4H2;2-3H2,1H3;3*1H2/t;;;;2*9-;;;;7-;;;;;;/m....11...0....../s1
InChIKeyAUUWOMWSADYHJG-WLJGSQDTSA-N
MW3101.95 g/mol
LogP29.86
Rot. Bonds34

About 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane

1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 157237552) has the molecular formula C144H214BrCl3F14N24O15S4 and a molecular weight of 3101.95 g/mol. Its IUPAC name is 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

Compound Name1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane
PubChem CID157237552
Molecular FormulaC144H214BrCl3F14N24O15S4
Molecular Weight3101.95 g/mol
Exact Mass3097.36
IUPAC Name1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCC(F)(F)CC1.CCCBr.CCCCOCCN1CCC(F)(F)CC1.CS(=O)c1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.FC1(F)CCNCC1.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.OCCN1CCC(F)(F)CC1.OCCN1CCC(F)(F)CC1.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/2C24H26ClF2N5O.C18H17ClN4OS.C11H21F2NO.2C11H20N2O2.C10H17F2NO2.2C7H13F2NO.C7H13N.C6H6O3.C5H9F2N.C3H7Br.3H2S/c2*25-18-5-1-3-16-4-2-6-20(21(16)18)32-10-7-17-19(15-32)29-23(30-22(17)28)33-14-13-31-11-8-24(26,27)9-12-31;1-25(24)18-21-14-10-23(9-8-12(14)17(20)22-18)15-7-3-5-11-4-2-6-13(19)16(11)15;1-2-3-9-15-10-8-14-6-4-11(12,13)5-7-14;2*1-7-13(9(2)8-12-6)10(14)15-11(3,4)5;1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13;2*8-7(9)1-3-10(4-2-7)5-6-11;1-4-5-7(2)6-8-3;1-3-5(7)9-6(8)4-2;6-5(7)1-3-8-4-2-5;1-2-3-4;;;/h2*1-6H,7-15H2,(H2,28,29,30);2-7H,8-10H2,1H3,(H2,20,21,22);2-10H2,1H3;2*9H,7-8H2,1-5H3;4-7H2,1-3H3;2*11H,1-6H2;7H,4-6H2,1-2H3;3-4H,1-2H2;8H,1-4H2;2-3H2,1H3;3*1H2/t;;;;2*9-;;;;7-;;;;;;/m....11...0....../s1
InChIKeyAUUWOMWSADYHJG-WLJGSQDTSA-N
XLogP29.86
TPSA423.64 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003101.95
LogP ≤ 529.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane?
The IUPAC name of 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane (CID 157237552) is 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane.
What is the SMILES notation for 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane?
The canonical SMILES for 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCC(F)(F)CC1.CCCBr.CCCCOCCN1CCC(F)(F)CC1.CS(=O)c1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.FC1(F)CCNCC1.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.Nc1nc(OCCN2CCC(F)(F)CC2)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.OCCN1CCC(F)(F)CC1.OCCN1CCC(F)(F)CC1.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane?
The InChIKey is AUUWOMWSADYHJG-WLJGSQDTSA-N. The full InChI is InChI=1S/2C24H26ClF2N5O.C18H17ClN4OS.C11H21F2NO.2C11H20N2O2.C10H17F2NO2.2C7H13F2NO.C7H13N.C6H6O3.C5H9F2N.C3H7Br.3H2S/c2*25-18-5-1-3-16-4-2-6-20(21(16)18)32-10-7-17-19(15-32)29-23(30-22(17)28)33-14-13-31-11-8-24(26,27)9-12-31;1-25(24)18-21-14-10-23(9-8-12(14)17(20)22-18)15-7-3-5-11-4-2-6-13(19)16(11)15;1-2-3-9-15-10-8-14-6-4-11(12,13)5-7-14;2*1-7-13(9(2)8-12-6)10(14)15-11(3,4)5;1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13;2*8-7(9)1-3-10(4-2-7)5-6-11;1-4-5-7(2)6-8-3;1-3-5(7)9-6(8)4-2;6-5(7)1-3-8-4-2-5;1-2-3-4;;;/h2*1-6H,7-15H2,(H2,28,29,30);2-7H,8-10H2,1H3,(H2,20,21,22);2-10H2,1H3;2*9H,7-8H2,1-5H3;4-7H2,1-3H3;2*11H,1-6H2;7H,4-6H2,1-2H3;3-4H,1-2H2;8H,1-4H2;2-3H2,1H3;3*1H2/t;;;;2*9-;;;;7-;;;;;;/m....11...0....../s1.
What are the key properties of 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane?
1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 3101.95 g/mol, XLogP of 29.86, 34 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;1-(2-butoxyethyl)-4,4-difluoropiperidine;tert-butyl 4,4-difluoropiperidine-1-carboxylate;bis(tert-butyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);bis(7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);(2S)-1-isocyano-2-methylpentane;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 157237552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).