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

C23H22ClF3N4O3S — CID 86296870

IUPAC2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(C)cc1S(=O)(=O)N1C[C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H22ClF3N4O3S/c1-14-20(13-30(2)29-14)35(33,34)31-11-17(15-7-4-3-5-8-15)19(12-31)28-22(32)16-9-6-10-18(21(16)24)23(25,26)27/h3-10,13,17,19H,11-12H2,1-2H3,(H,28,32)/t17-,19+/m1/s1
InChIKeyZCDDMUFSBQJUDY-MJGOQNOKSA-N
MW526.97 g/mol
LogP3.99
Rot. Bonds5

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

2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 86296870) has the molecular formula C23H22ClF3N4O3S and a molecular weight of 526.97 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID86296870
Molecular FormulaC23H22ClF3N4O3S
Molecular Weight526.97 g/mol
Exact Mass526.11
IUPAC Name2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(C)cc1S(=O)(=O)N1C[C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H22ClF3N4O3S/c1-14-20(13-30(2)29-14)35(33,34)31-11-17(15-7-4-3-5-8-15)19(12-31)28-22(32)16-9-6-10-18(21(16)24)23(25,26)27/h3-10,13,17,19H,11-12H2,1-2H3,(H,28,32)/t17-,19+/m1/s1
InChIKeyZCDDMUFSBQJUDY-MJGOQNOKSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155528054
2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
2-chloro-N-[4-[(4,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358856
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
US9656955, Example 45
CID 90405652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 86296870) is 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cc1nn(C)cc1S(=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-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZCDDMUFSBQJUDY-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3S/c1-14-20(13-30(2)29-14)35(33,34)31-11-17(15-7-4-3-5-8-15)19(12-31)28-22(32)16-9-6-10-18(21(16)24)23(25,26)27/h3-10,13,17,19H,11-12H2,1-2H3,(H,28,32)/t17-,19+/m1/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 526.97 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86296870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).