4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H28FN7O2 — CID 23549877

IUPAC4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2ccc(F)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H28FN7O2/c30-25-14-8-20(9-15-25)18-31-29(39)37(26-16-12-23(13-17-26)22-4-2-1-3-5-22)19-21-6-10-24(11-7-21)27(38)32-28-33-35-36-34-28/h4,6-17H,1-3,5,18-19H2,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyZYVHCFAWNXDDHP-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.46
Rot. Bonds8

About 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549877) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549877
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2ccc(F)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H28FN7O2/c30-25-14-8-20(9-15-25)18-31-29(39)37(26-16-12-23(13-17-26)22-4-2-1-3-5-22)19-21-6-10-24(11-7-21)27(38)32-28-33-35-36-34-28/h4,6-17H,1-3,5,18-19H2,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyZYVHCFAWNXDDHP-UHFFFAOYSA-N
XLogP5.46
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549835
4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 67489112
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-[[[2,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid;4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 160619256
4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide
CID 67766147
4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159159439
3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526613
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502335
4-[[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159910282
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549877) is 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2ccc(F)cc2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is ZYVHCFAWNXDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-25-14-8-20(9-15-25)18-31-29(39)37(26-16-12-23(13-17-26)22-4-2-1-3-5-22)19-21-6-10-24(11-7-21)27(38)32-28-33-35-36-34-28/h4,6-17H,1-3,5,18-19H2,(H,31,39)(H2,32,33,34,35,36,38).
What are the key properties of 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 525.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).