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

C32H29Cl2F3N8O2 — CID 58047764

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ccc(C(C)(C)C)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C32H29Cl2F3N8O2/c1-18-12-21(33)13-24(29(47)39-16-19-7-9-20(10-8-19)31(2,3)4)23(18)15-27(46)26-14-22(17-44-42-30(40-43-44)32(35,36)37)41-45(26)28-25(34)6-5-11-38-28/h5-14H,15-17H2,1-4H3,(H,39,47)
InChIKeyXMKYIOTWLNLHKN-UHFFFAOYSA-N
MW685.54 g/mol
LogP6.59
Rot. Bonds9

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

N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 58047764) has the molecular formula C32H29Cl2F3N8O2 and a molecular weight of 685.54 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID58047764
Molecular FormulaC32H29Cl2F3N8O2
Molecular Weight685.54 g/mol
Exact Mass684.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ccc(C(C)(C)C)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C32H29Cl2F3N8O2/c1-18-12-21(33)13-24(29(47)39-16-19-7-9-20(10-8-19)31(2,3)4)23(18)15-27(46)26-14-22(17-44-42-30(40-43-44)32(35,36)37)41-45(26)28-25(34)6-5-11-38-28/h5-14H,15-17H2,1-4H3,(H,39,47)
InChIKeyXMKYIOTWLNLHKN-UHFFFAOYSA-N
XLogP6.59
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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5-[(2-Chloro-4-methyl-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
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2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634738
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CID 91933847
2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 155553718
N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-[(2,5-dimethylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
CID 89987325
2-chloro-5-(1-methyl-1H-pyrazol-3-yl)-N-{3-[(2-methyl-2H-tetrazol-5-yl)methyl]-1-phenyl-1H-pyrazol-5-yl}-4-(trifluoromethyl)benzamide
CID 118392886
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
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide
CID 126962615
N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962616

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (CID 58047764) is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2ccc(C(C)(C)C)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is XMKYIOTWLNLHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F3N8O2/c1-18-12-21(33)13-24(29(47)39-16-19-7-9-20(10-8-19)31(2,3)4)23(18)15-27(46)26-14-22(17-44-42-30(40-43-44)32(35,36)37)41-45(26)28-25(34)6-5-11-38-28/h5-14H,15-17H2,1-4H3,(H,39,47).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 685.54 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 58047764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).