4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H32F3N7O2 — CID 11757679

IUPAC4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIInChI=1S/C29H32F3N7O2/c1-28(2,3)22-12-8-20(9-13-22)25-16-24(19-10-14-23(15-11-19)41-29(30,31)32)36-39(25)17-18-4-6-21(7-5-18)26(40)33-27-34-37-38-35-27/h4-7,10-11,14-16,20,22H,8-9,12-13,17H2,1-3H3,(H2,33,34,35,37,38,40)
InChIKeyHDEDHPBSKOEMPW-UHFFFAOYSA-N
MW567.62 g/mol
LogP6.58
Rot. Bonds7

About 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11757679) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11757679
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC Name4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIInChI=1S/C29H32F3N7O2/c1-28(2,3)22-12-8-20(9-13-22)25-16-24(19-10-14-23(15-11-19)41-29(30,31)32)36-39(25)17-18-4-6-21(7-5-18)26(40)33-27-34-37-38-35-27/h4-7,10-11,14-16,20,22H,8-9,12-13,17H2,1-3H3,(H2,33,34,35,37,38,40)
InChIKeyHDEDHPBSKOEMPW-UHFFFAOYSA-N
XLogP6.58
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 67489661
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
CID 10369685
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10077369
4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 162599414
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
N-(2H-tetrazol-5-yl)-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 24831767
4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549835
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide
CID 11721429

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11757679) is 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is HDEDHPBSKOEMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-28(2,3)22-12-8-20(9-13-22)25-16-24(19-10-14-23(15-11-19)41-29(30,31)32)36-39(25)17-18-4-6-21(7-5-18)26(40)33-27-34-37-38-35-27/h4-7,10-11,14-16,20,22H,8-9,12-13,17H2,1-3H3,(H2,33,34,35,37,38,40).
What are the key properties of 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 567.62 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11757679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).