N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide

C29H23Cl2F3N8O2 — CID 58047791

IUPACN-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H23Cl2F3N8O2/c1-16-10-17(2)21(22(11-16)27(44)36-14-18-5-7-19(30)8-6-18)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)4-3-9-35-26/h3-12H,13-15H2,1-2H3,(H,36,44)
InChIKeyWVOTZSNFZQRYND-UHFFFAOYSA-N
MW643.46 g/mol
LogP5.60
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide

N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 58047791) has the molecular formula C29H23Cl2F3N8O2 and a molecular weight of 643.46 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID58047791
Molecular FormulaC29H23Cl2F3N8O2
Molecular Weight643.46 g/mol
Exact Mass642.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H23Cl2F3N8O2/c1-16-10-17(2)21(22(11-16)27(44)36-14-18-5-7-19(30)8-6-18)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)4-3-9-35-26/h3-12H,13-15H2,1-2H3,(H,36,44)
InChIKeyWVOTZSNFZQRYND-UHFFFAOYSA-N
XLogP5.60
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Tetraniliprole
CID 56602311
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720112
5-[(2-Chloro-4-methyl-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 118505223
5-[[2-chloro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962607
2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634738
2-chloro-5-(1-methyl-1H-pyrazol-3-yl)-N-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 91933847
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118411448
N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 155517096
2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 155553718
PF-06815345 active metabolite
CID 121268228
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
CID 73335359
N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-[(2,5-dimethylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
CID 89987325

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide (CID 58047791) is N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is WVOTZSNFZQRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N8O2/c1-16-10-17(2)21(22(11-16)27(44)36-14-18-5-7-19(30)8-6-18)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)4-3-9-35-26/h3-12H,13-15H2,1-2H3,(H,36,44).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 643.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 58047791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).