4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C29H25ClF3N7O — CID 67765528

IUPAC4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(CC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)n1
InChIInChI=1S/C29H25ClF3N7O/c1-18(21-10-12-24(30)13-11-21)25-14-26(22-6-2-19(3-7-22)15-29(31,32)33)40(37-25)17-20-4-8-23(9-5-20)28(41)34-16-27-35-38-39-36-27/h2-14,18H,15-17H2,1H3,(H,34,41)(H,35,36,38,39)
InChIKeyFPQIOQFYWGESPV-UHFFFAOYSA-N
MW580.01 g/mol
LogP5.95
Rot. Bonds9

About 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 67765528) has the molecular formula C29H25ClF3N7O and a molecular weight of 580.01 g/mol. Its IUPAC name is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID67765528
Molecular FormulaC29H25ClF3N7O
Molecular Weight580.01 g/mol
Exact Mass579.18
IUPAC Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(CC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)n1
InChIInChI=1S/C29H25ClF3N7O/c1-18(21-10-12-24(30)13-11-21)25-14-26(22-6-2-19(3-7-22)15-29(31,32)33)40(37-25)17-20-4-8-23(9-5-20)28(41)34-16-27-35-38-39-36-27/h2-14,18H,15-17H2,1H3,(H,34,41)(H,35,36,38,39)
InChIKeyFPQIOQFYWGESPV-UHFFFAOYSA-N
XLogP5.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419765
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 67765570
4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 87419767
4-[(2S)-1-(4-chlorophenyl)-1-(4-fluoronaphthalen-1-yl)pentan-2-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 46829665
4-fluoro-3-methoxy-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 81002204
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
N-(2H-tetrazol-5-ylmethyl)benzamide
CID 23176761
4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 70900355
4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 45381153
4-[1-[2-(4-chlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 70900142
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 67765528) is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(c1ccc(Cl)cc1)c1cc(-c2ccc(CC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)n1.
What is the InChIKey of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is FPQIOQFYWGESPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N7O/c1-18(21-10-12-24(30)13-11-21)25-14-26(22-6-2-19(3-7-22)15-29(31,32)33)40(37-25)17-20-4-8-23(9-5-20)28(41)34-16-27-35-38-39-36-27/h2-14,18H,15-17H2,1H3,(H,34,41)(H,35,36,38,39).
What are the key properties of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 580.01 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 67765528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).