4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H28F3N7O4S — CID 22502214

IUPAC4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H28F3N7O4S/c30-29(31,32)44(42,43)24-16-14-23(15-17-24)33-28(41)34-25(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)26(40)35-27-36-38-39-37-27/h6-18,25H,1-5H2,(H2,33,34,41)(H2,35,36,37,38,39,40)
InChIKeyVLEYEIDPNJNNDH-UHFFFAOYSA-N
MW627.65 g/mol
LogP5.70
Rot. Bonds8

About 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502214) has the molecular formula C29H28F3N7O4S and a molecular weight of 627.65 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22502214
Molecular FormulaC29H28F3N7O4S
Molecular Weight627.65 g/mol
Exact Mass627.19
IUPAC Name4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H28F3N7O4S/c30-29(31,32)44(42,43)24-16-14-23(15-17-24)33-28(41)34-25(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)26(40)35-27-36-38-39-37-27/h6-18,25H,1-5H2,(H2,33,34,41)(H2,35,36,37,38,39,40)
InChIKeyVLEYEIDPNJNNDH-UHFFFAOYSA-N
XLogP5.70
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502214) is 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VLEYEIDPNJNNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4S/c30-29(31,32)44(42,43)24-16-14-23(15-17-24)33-28(41)34-25(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)26(40)35-27-36-38-39-37-27/h6-18,25H,1-5H2,(H2,33,34,41)(H2,35,36,37,38,39,40).
What are the key properties of 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 627.65 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).