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

C29H27F4N7O2 — CID 10415856

IUPAC4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F4N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyVYTJNOWQSHKMHV-UHFFFAOYSA-N
MW581.57 g/mol
LogP6.90
Rot. Bonds7

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

4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10415856) has the molecular formula C29H27F4N7O2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10415856
Molecular FormulaC29H27F4N7O2
Molecular Weight581.57 g/mol
Exact Mass581.22
IUPAC Name4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F4N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyVYTJNOWQSHKMHV-UHFFFAOYSA-N
XLogP6.90
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(8-tert-Butyl-2-oxo-3-phenyl-1,3-diaza-spiro[4.5]dec-1-ylmethyl)-N-(2H-tetrazol-5-yl)-benzamide
CID 10435562
4-[8-tert-Butyl-3-(4-fluoro-phenyl)-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 44404222
4-[8-tert-Butyl-2-oxo-3-(4-trifluoromethyl-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 44404227
4-(8-tert-Butyl-2-oxo-3-p-tolyl-1,3-diaza-spiro[4.5]dec-1-ylmethyl)-N-(2H-tetrazol-5-yl)-benzamide
CID 44404234
4-[8-tert-Butyl-3-(3,4-difluoro-phenyl)-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 10459436
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-tert-butylcyclohexyl)urea
CID 11949740
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
CID 118624875
4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10052485
4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10054926
4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10077553
4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10100286
4-[[8-tert-butyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10415706

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10415856) is 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VYTJNOWQSHKMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41).
What are the key properties of 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 581.57 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10415856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).