4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H33N7O2 — CID 68907342

IUPAC4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC[C@@H](NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H33N7O2/c1-21(23-8-4-2-5-9-23)31-30(39)37(27-18-16-25(17-19-27)24-10-6-3-7-11-24)20-22-12-14-26(15-13-22)28(38)32-29-33-35-36-34-29/h2,4-5,8-9,12-19,21,24H,3,6-7,10-11,20H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)/t21-/m1/s1
InChIKeyOWOBELPAFOVLHC-OAQYLSRUSA-N
MW523.64 g/mol
LogP5.98
Rot. Bonds8

About 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 68907342) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID68907342
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC[C@@H](NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H33N7O2/c1-21(23-8-4-2-5-9-23)31-30(39)37(27-18-16-25(17-19-27)24-10-6-3-7-11-24)20-22-12-14-26(15-13-22)28(38)32-29-33-35-36-34-29/h2,4-5,8-9,12-19,21,24H,3,6-7,10-11,20H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)/t21-/m1/s1
InChIKeyOWOBELPAFOVLHC-OAQYLSRUSA-N
XLogP5.98
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
CID 59117007
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68908694
4-[[4-cyclohexyl-N-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 68907342) is 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is C[C@@H](NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is OWOBELPAFOVLHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-21(23-8-4-2-5-9-23)31-30(39)37(27-18-16-25(17-19-27)24-10-6-3-7-11-24)20-22-12-14-26(15-13-22)28(38)32-29-33-35-36-34-29/h2,4-5,8-9,12-19,21,24H,3,6-7,10-11,20H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)/t21-/m1/s1.
What are the key properties of 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 68907342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).