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

C30H22Cl2F3N9O2 — CID 58047703

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)c2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H22Cl2F3N9O2/c1-16-10-18(14-36)11-23(28(46)38-17(2)19-5-7-20(31)8-6-19)22(16)13-26(45)25-12-21(15-43-41-29(39-42-43)30(33,34)35)40-44(25)27-24(32)4-3-9-37-27/h3-12,17H,13,15H2,1-2H3,(H,38,46)
InChIKeyMGTJUGUPPJNHPD-UHFFFAOYSA-N
MW668.47 g/mol
LogP5.72
Rot. Bonds9

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

N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (PubChem CID 58047703) has the molecular formula C30H22Cl2F3N9O2 and a molecular weight of 668.47 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
PubChem CID58047703
Molecular FormulaC30H22Cl2F3N9O2
Molecular Weight668.47 g/mol
Exact Mass667.12
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)c2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H22Cl2F3N9O2/c1-16-10-18(14-36)11-23(28(46)38-17(2)19-5-7-20(31)8-6-19)22(16)13-26(45)25-12-21(15-43-41-29(39-42-43)30(33,34)35)40-44(25)27-24(32)4-3-9-37-27/h3-12,17H,13,15H2,1-2H3,(H,38,46)
InChIKeyMGTJUGUPPJNHPD-UHFFFAOYSA-N
XLogP5.72
TPSA144.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Tetraniliprole
CID 56602311
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-[(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
5-[[2-chloro-5-(3-fluoropyridin-2-yl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 118497105
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 118506650
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 118506653
N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962616
N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962621
N-[(3-amino-1-methylpyrazol-5-yl)methyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962674

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (CID 58047703) is N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC(C)c2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?
The InChIKey is MGTJUGUPPJNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F3N9O2/c1-16-10-18(14-36)11-23(28(46)38-17(2)19-5-7-20(31)8-6-19)22(16)13-26(45)25-12-21(15-43-41-29(39-42-43)30(33,34)35)40-44(25)27-24(32)4-3-9-37-27/h3-12,17H,13,15H2,1-2H3,(H,38,46).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?
N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide has a molecular weight of 668.47 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is sourced from PubChem (CID 58047703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).