tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide

C56H73ClF4N10O10 — CID 176577719

IUPACtert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCOCCN(Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.O=CNCc1ccc(Cl)cc1
InChIInChI=1S/C31H40F4N4O7.C17H25N5O2.C8H8ClNO/c1-5-36-11-13-37(14-12-36)28(40)10-16-44-17-15-38(29(41)46-30(2,3)4)20-23-19-24(39(42)43)7-9-27(23)45-21-22-6-8-26(32)25(18-22)31(33,34)35;1-16(2,3)24-15(23)21-17(4)6-9-22(10-7-17)14-12-5-8-18-13(12)19-11-20-14;9-8-3-1-7(2-4-8)5-10-6-11/h6-9,18-19H,5,10-17,20-21H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3,(H,21,23)(H,18,19,20);1-4,6H,5H2,(H,10,11)
InChIKeyQPIHEZRIPLVGKE-UHFFFAOYSA-N
MW1157.70 g/mol
LogP10.07
Rot. Bonds18

About tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide

tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide (PubChem CID 176577719) has the molecular formula C56H73ClF4N10O10 and a molecular weight of 1157.70 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide
PubChem CID176577719
Molecular FormulaC56H73ClF4N10O10
Molecular Weight1157.70 g/mol
Exact Mass1156.51
IUPAC Nametert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCOCCN(Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.O=CNCc1ccc(Cl)cc1
InChIInChI=1S/C31H40F4N4O7.C17H25N5O2.C8H8ClNO/c1-5-36-11-13-37(14-12-36)28(40)10-16-44-17-15-38(29(41)46-30(2,3)4)20-23-19-24(39(42)43)7-9-27(23)45-21-22-6-8-26(32)25(18-22)31(33,34)35;1-16(2,3)24-15(23)21-17(4)6-9-22(10-7-17)14-12-5-8-18-13(12)19-11-20-14;9-8-3-1-7(2-4-8)5-10-6-11/h6-9,18-19H,5,10-17,20-21H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3,(H,21,23)(H,18,19,20);1-4,6H,5H2,(H,10,11)
InChIKeyQPIHEZRIPLVGKE-UHFFFAOYSA-N
XLogP10.07
TPSA226.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.70
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide?
The IUPAC name of tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide (CID 176577719) is tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide.
What is the SMILES notation for tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide?
The canonical SMILES for tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide is CC1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCOCCN(Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.O=CNCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide?
The InChIKey is QPIHEZRIPLVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F4N4O7.C17H25N5O2.C8H8ClNO/c1-5-36-11-13-37(14-12-36)28(40)10-16-44-17-15-38(29(41)46-30(2,3)4)20-23-19-24(39(42)43)7-9-27(23)45-21-22-6-8-26(32)25(18-22)31(33,34)35;1-16(2,3)24-15(23)21-17(4)6-9-22(10-7-17)14-12-5-8-18-13(12)19-11-20-14;9-8-3-1-7(2-4-8)5-10-6-11/h6-9,18-19H,5,10-17,20-21H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3,(H,21,23)(H,18,19,20);1-4,6H,5H2,(H,10,11).
What are the key properties of tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide?
tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide has a molecular weight of 1157.70 g/mol, XLogP of 10.07, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4-ethylpiperazin-1-yl)-3-oxopropoxy]ethyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide is sourced from PubChem (CID 176577719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).