4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H30F3N7O3 — CID 23550013

IUPAC4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H30F3N7O3/c1-43-26-16-13-23(17-25(26)30(31,32)33)34-29(42)40(24-14-11-21(12-15-24)20-5-3-2-4-6-20)18-19-7-9-22(10-8-19)27(41)35-28-36-38-39-37-28/h7-17,20H,2-6,18H2,1H3,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyXPNDHTWPJXMHBM-UHFFFAOYSA-N
MW593.61 g/mol
LogP6.77
Rot. Bonds8

About 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550013) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23550013
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H30F3N7O3/c1-43-26-16-13-23(17-25(26)30(31,32)33)34-29(42)40(24-14-11-21(12-15-24)20-5-3-2-4-6-20)18-19-7-9-22(10-8-19)27(41)35-28-36-38-39-37-28/h7-17,20H,2-6,18H2,1H3,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyXPNDHTWPJXMHBM-UHFFFAOYSA-N
XLogP6.77
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549980
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
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-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976
4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549966
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
4-[[N-[[3-benzylsulfinyl-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[(4-tert-butylcyclohexyl)-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 162017134
4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123124

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550013) is 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is COc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is XPNDHTWPJXMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-43-26-16-13-23(17-25(26)30(31,32)33)34-29(42)40(24-14-11-21(12-15-24)20-5-3-2-4-6-20)18-19-7-9-22(10-8-19)27(41)35-28-36-38-39-37-28/h7-17,20H,2-6,18H2,1H3,(H,34,42)(H2,35,36,37,38,39,41).
What are the key properties of 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 593.61 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).