1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane

C127H165Br2Cl2F2N17O17 — CID 161329705

About 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane

1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane (PubChem CID 161329705) has the molecular formula C127H165Br2Cl2F2N17O17 and a molecular weight of 2470.53 g/mol. Its IUPAC name is 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane.

Molecular Properties

• Compound Name: 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane
• PubChem CID: 161329705
• Molecular Formula: C127H165Br2Cl2F2N17O17
• Molecular Weight: 2470.53 g/mol
• Exact Mass: 2466.03
• IUPAC Name: 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane
• SMILES: C.C1CCOC1.CC(C)(C)OC(=O)N(CCCl)CCCl.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.[C-]#[N+]C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(=O)OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(CO)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]Cc1ccc(Br)cc1
• InChI: InChI=1S/C33H39F2N7O2.C19H24N2O4.C18H24N2O3.C18H22N2O3.C17H21BrN2O2.C9H17Cl2NO2.C8H6BrN.C4H8O.CH4/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-18(2,3)25-17(23)21-12-10-19(20-4,11-13-21)15-8-6-14(7-9-15)16(22)24-5;2*1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15;1-16(2,3)22-15(21)20-11-9-17(19-4,10-12-20)13-5-7-14(18)8-6-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-10-6-7-2-4-8(9)5-3-7;1-2-4-5-3-1;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);6-9H,10-13H2,1-3,5H3;5-8,21H,9-13H2,1-3H3;5-8,13H,9-12H2,1-3H3;5-8H,9-12H2,1-3H3;4-7H2,1-3H3;2-5H,6H2;1-4H2;1H4
• InChIKey: VLGHSSHUWDCACR-UHFFFAOYSA-N
• XLogP: 27.29
• TPSA: 331.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2470.53
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane?

The IUPAC name of 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane (CID 161329705) is 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane.

What is the SMILES notation for 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane?

The canonical SMILES for 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane is C.C1CCOC1.CC(C)(C)OC(=O)N(CCCl)CCCl.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.[C-]#[N+]C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(=O)OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(CO)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]Cc1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane?

The InChIKey is VLGHSSHUWDCACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O2.C19H24N2O4.C18H24N2O3.C18H22N2O3.C17H21BrN2O2.C9H17Cl2NO2.C8H6BrN.C4H8O.CH4/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-18(2,3)25-17(23)21-12-10-19(20-4,11-13-21)15-8-6-14(7-9-15)16(22)24-5;2*1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15;1-16(2,3)22-15(21)20-11-9-17(19-4,10-12-20)13-5-7-14(18)8-6-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-10-6-7-2-4-8(9)5-3-7;1-2-4-5-3-1;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);6-9H,10-13H2,1-3,5H3;5-8,21H,9-13H2,1-3H3;5-8,13H,9-12H2,1-3H3;5-8H,9-12H2,1-3H3;4-7H2,1-3H3;2-5H,6H2;1-4H2;1H4.

What are the key properties of 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane?

1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane has a molecular weight of 2470.53 g/mol, XLogP of 27.29, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(isocyanomethyl)benzene;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-bromophenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)phenyl]-4-isocyanopiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;4-[[8-[4-[4-(difluoromethyl)phenyl]-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;methane;oxolane is sourced from PubChem (CID 161329705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).