N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide

C27H28F4N6O2 — CID 138679707

IUPACN-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
SMILESCN(CC1CCCCC1)C(=O)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1-c1nn[nH]n1
InChIInChI=1S/C27H28F4N6O2/c1-37(15-16-5-3-2-4-6-16)24(38)19-9-8-18(14-20(19)23-33-35-36-34-23)32-25(39)26(11-12-26)21-10-7-17(13-22(21)28)27(29,30)31/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,32,39)(H,33,34,35,36)
InChIKeyISIAQDZRQQOVBK-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.35
Rot. Bonds7

About N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide

N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide (PubChem CID 138679707) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
PubChem CID138679707
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC NameN-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
SMILESCN(CC1CCCCC1)C(=O)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1-c1nn[nH]n1
InChIInChI=1S/C27H28F4N6O2/c1-37(15-16-5-3-2-4-6-16)24(38)19-9-8-18(14-20(19)23-33-35-36-34-23)32-25(39)26(11-12-26)21-10-7-17(13-22(21)28)27(29,30)31/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,32,39)(H,33,34,35,36)
InChIKeyISIAQDZRQQOVBK-UHFFFAOYSA-N
XLogP5.35
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(piperidine-1-carbonyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138679694
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138725466
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
N-[4-(1-benzothiophen-2-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135150981
1-(2,4-difluorophenyl)-N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 135178768
N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161110300
N-[2-fluoro-3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161322658
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
N-[4-(4-tert-butylimidazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-(2-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 160798399
2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 174033448

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide (CID 138679707) is N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide is CN(CC1CCCCC1)C(=O)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1-c1nn[nH]n1.
What is the InChIKey of N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide?
The InChIKey is ISIAQDZRQQOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-37(15-16-5-3-2-4-6-16)24(38)19-9-8-18(14-20(19)23-33-35-36-34-23)32-25(39)26(11-12-26)21-10-7-17(13-22(21)28)27(29,30)31/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,32,39)(H,33,34,35,36).
What are the key properties of N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide?
N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide has a molecular weight of 544.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 138679707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).