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

C22H20ClF3N4O3S — CID 86296679

IUPAC2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1S(=O)(=O)N1C[C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-19(10-11-27-29)34(32,33)30-12-16(14-6-3-2-4-7-14)18(13-30)28-21(31)15-8-5-9-17(20(15)23)22(24,25)26/h2-11,16,18H,12-13H2,1H3,(H,28,31)/t16-,18+/m1/s1
InChIKeyJIYRMPBINTXZDN-AEFFLSMTSA-N
MW512.94 g/mol
LogP3.68
Rot. Bonds5

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

2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 86296679) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID86296679
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1S(=O)(=O)N1C[C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-19(10-11-27-29)34(32,33)30-12-16(14-6-3-2-4-7-14)18(13-30)28-21(31)15-8-5-9-17(20(15)23)22(24,25)26/h2-11,16,18H,12-13H2,1H3,(H,28,31)/t16-,18+/m1/s1
InChIKeyJIYRMPBINTXZDN-AEFFLSMTSA-N
XLogP3.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 86296679) is 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cn1nccc1S(=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-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JIYRMPBINTXZDN-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-29-19(10-11-27-29)34(32,33)30-12-16(14-6-3-2-4-7-14)18(13-30)28-21(31)15-8-5-9-17(20(15)23)22(24,25)26/h2-11,16,18H,12-13H2,1H3,(H,28,31)/t16-,18+/m1/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 512.94 g/mol, XLogP of 3.68, 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-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86296679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).