4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H31F6N7O2 — CID 10100286

IUPAC4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F6N7O2/c1-26(2,3)18-8-10-22(11-9-18)41(15-16-4-6-17(7-5-16)23(42)36-24-37-39-40-38-24)25(43)35-21-13-19(27(29,30)31)12-20(14-21)28(32,33)34/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyKFGANQYPGVLOFZ-UHFFFAOYSA-N
MW611.59 g/mol
LogP7.13
Rot. Bonds6

About 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10100286) has the molecular formula C28H31F6N7O2 and a molecular weight of 611.59 g/mol. Its IUPAC name is 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10100286
Molecular FormulaC28H31F6N7O2
Molecular Weight611.59 g/mol
Exact Mass611.24
IUPAC Name4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F6N7O2/c1-26(2,3)18-8-10-22(11-9-18)41(15-16-4-6-17(7-5-16)23(42)36-24-37-39-40-38-24)25(43)35-21-13-19(27(29,30)31)12-20(14-21)28(32,33)34/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyKFGANQYPGVLOFZ-UHFFFAOYSA-N
XLogP7.13
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 57.13
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-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11421820
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-[[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-[[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
4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10415856

Frequently Asked Questions

What is the IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10100286) is 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KFGANQYPGVLOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N7O2/c1-26(2,3)18-8-10-22(11-9-18)41(15-16-4-6-17(7-5-16)23(42)36-24-37-39-40-38-24)25(43)35-21-13-19(27(29,30)31)12-20(14-21)28(32,33)34/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42).
What are the key properties of 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 611.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10100286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).