2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C23H21Cl2F3N4O3S — CID 90406859

IUPAC2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H21Cl2F3N4O3S/c1-13-20(21(25)31(2)30-13)36(34,35)32-11-16(14-7-4-3-5-8-14)18(12-32)29-22(33)15-9-6-10-17(19(15)24)23(26,27)28/h3-10,16,18H,11-12H2,1-2H3,(H,29,33)/t16-,18+/m0/s1
InChIKeyZXBFWJBAYISFTA-FUHWJXTLSA-N
MW561.41 g/mol
LogP4.64
Rot. Bonds5

About 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90406859) has the molecular formula C23H21Cl2F3N4O3S and a molecular weight of 561.41 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID90406859
Molecular FormulaC23H21Cl2F3N4O3S
Molecular Weight561.41 g/mol
Exact Mass560.07
IUPAC Name2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H21Cl2F3N4O3S/c1-13-20(21(25)31(2)30-13)36(34,35)32-11-16(14-7-4-3-5-8-14)18(12-32)29-22(33)15-9-6-10-17(19(15)24)23(26,27)28/h3-10,16,18H,11-12H2,1-2H3,(H,29,33)/t16-,18+/m0/s1
InChIKeyZXBFWJBAYISFTA-FUHWJXTLSA-N
XLogP4.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357662
2-chloro-N-[4-[(4-chloro-3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357923
2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide
CID 58317390
US9656955, Example 42
CID 90404251
US9656955, Example 41
CID 90404446
US9656955, Example 43
CID 90404577
US9656955, Example 38
CID 90404713
US9656955, Example 49
CID 90406030
US9656955, Example 39
CID 90406729
US9656955, Example 46
CID 90404227
US9656955, Example 47
CID 90405519
US20250059185, Example 106
CID 175682941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90406859) is 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZXBFWJBAYISFTA-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O3S/c1-13-20(21(25)31(2)30-13)36(34,35)32-11-16(14-7-4-3-5-8-14)18(12-32)29-22(33)15-9-6-10-17(19(15)24)23(26,27)28/h3-10,16,18H,11-12H2,1-2H3,(H,29,33)/t16-,18+/m0/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 561.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).