2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C21H18ClF3N4O3S — CID 90404227

IUPAC2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H18ClF3N4O3S/c22-19-15(7-4-8-17(19)21(23,24)25)20(30)28-18-12-29(33(31,32)14-9-26-27-10-14)11-16(18)13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H,26,27)(H,28,30)/t16-,18+/m0/s1
InChIKeyFJMSYUBNBMNWRQ-FUHWJXTLSA-N
MW498.91 g/mol
LogP3.67
Rot. Bonds5

About 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90404227) has the molecular formula C21H18ClF3N4O3S and a molecular weight of 498.91 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID90404227
Molecular FormulaC21H18ClF3N4O3S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H18ClF3N4O3S/c22-19-15(7-4-8-17(19)21(23,24)25)20(30)28-18-12-29(33(31,32)14-9-26-27-10-14)11-16(18)13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H,26,27)(H,28,30)/t16-,18+/m0/s1
InChIKeyFJMSYUBNBMNWRQ-FUHWJXTLSA-N
XLogP3.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 47
CID 90405519
US9656955, Example 40
CID 90406859
2-chloro-N-[[(2S)-piperidin-2-yl]-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 69193932
2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 69193936
2-chloro-N-[(S)-[(2S)-piperidin-2-yl]-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 69193939
2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide
CID 70221786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90404227) is 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FJMSYUBNBMNWRQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S/c22-19-15(7-4-8-17(19)21(23,24)25)20(30)28-18-12-29(33(31,32)14-9-26-27-10-14)11-16(18)13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H,26,27)(H,28,30)/t16-,18+/m0/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 498.91 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-4-phenyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90404227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).