3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide

C28H27ClN6O2 — CID 59117033

IUPAC3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27ClN6O2/c29-24-8-4-7-23(17-24)27(37)35(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(36)30-28-31-33-34-32-28/h4,7-17,20H,1-3,5-6,18H2,(H2,30,31,32,33,34,36)
InChIKeyUWTYVAQSFLUQNI-UHFFFAOYSA-N
MW515.02 g/mol
LogP6.00
Rot. Bonds7

About 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide

3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 59117033) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
PubChem CID59117033
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27ClN6O2/c29-24-8-4-7-23(17-24)27(37)35(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(36)30-28-31-33-34-32-28/h4,7-17,20H,1-3,5-6,18H2,(H2,30,31,32,33,34,36)
InChIKeyUWTYVAQSFLUQNI-UHFFFAOYSA-N
XLogP6.00
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038
4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68908694
4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123058
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-cyclohexyl-N-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549966
5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
CID 59117007
1-N-(4-cyclohexylphenyl)-4-N-(2H-tetrazol-5-yl)benzene-1,4-dicarboxamide
CID 22501855

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide (CID 59117033) is 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is UWTYVAQSFLUQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c29-24-8-4-7-23(17-24)27(37)35(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(36)30-28-31-33-34-32-28/h4,7-17,20H,1-3,5-6,18H2,(H2,30,31,32,33,34,36).
What are the key properties of 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide?
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 515.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 59117033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).