2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide

C32H31F3N4O3S — CID 166352825

IUPAC2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)NC2CCCC2c2ccccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31F3N4O3S/c1-20-29(31(42)39(38(20)2)21-11-4-3-5-12-21)37-28(40)19-43-27-18-9-7-14-24(27)30(41)36-26-17-10-15-23(26)22-13-6-8-16-25(22)32(33,34)35/h3-9,11-14,16,18,23,26H,10,15,17,19H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyVUSKJAAROUFKHF-UHFFFAOYSA-N
MW608.69 g/mol
LogP6.30
Rot. Bonds8

About 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide (PubChem CID 166352825) has the molecular formula C32H31F3N4O3S and a molecular weight of 608.69 g/mol. Its IUPAC name is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide
PubChem CID166352825
Molecular FormulaC32H31F3N4O3S
Molecular Weight608.69 g/mol
Exact Mass608.21
IUPAC Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)NC2CCCC2c2ccccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31F3N4O3S/c1-20-29(31(42)39(38(20)2)21-11-4-3-5-12-21)37-28(40)19-43-27-18-9-7-14-24(27)30(41)36-26-17-10-15-23(26)22-13-6-8-16-25(22)32(33,34)35/h3-9,11-14,16,18,23,26H,10,15,17,19H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyVUSKJAAROUFKHF-UHFFFAOYSA-N
XLogP6.30
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide?
The IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide (CID 166352825) is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide.
What is the SMILES notation for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide?
The canonical SMILES for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide is Cc1c(NC(=O)CSc2ccccc2C(=O)NC2CCCC2c2ccccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide?
The InChIKey is VUSKJAAROUFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3S/c1-20-29(31(42)39(38(20)2)21-11-4-3-5-12-21)37-28(40)19-43-27-18-9-7-14-24(27)30(41)36-26-17-10-15-23(26)22-13-6-8-16-25(22)32(33,34)35/h3-9,11-14,16,18,23,26H,10,15,17,19H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide?
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide has a molecular weight of 608.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide is sourced from PubChem (CID 166352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).