2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide

C23H21F3N4O3S — CID 90405818

IUPAC2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](Nc2cc(C(F)(F)F)ccn2)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)16-10-11-28-21(12-16)29-19-14-30(13-18(19)15-6-2-1-3-7-15)34(32,33)20-9-5-4-8-17(20)22(27)31/h1-12,18-19H,13-14H2,(H2,27,31)(H,28,29)/t18-,19+/m0/s1
InChIKeyMSNGKULTRQVYJF-RBUKOAKNSA-N
MW490.51 g/mol
LogP3.47
Rot. Bonds6

About 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide

2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 90405818) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID90405818
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](Nc2cc(C(F)(F)F)ccn2)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)16-10-11-28-21(12-16)29-19-14-30(13-18(19)15-6-2-1-3-7-15)34(32,33)20-9-5-4-8-17(20)22(27)31/h1-12,18-19H,13-14H2,(H2,27,31)(H,28,29)/t18-,19+/m0/s1
InChIKeyMSNGKULTRQVYJF-RBUKOAKNSA-N
XLogP3.47
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide (CID 90405818) is 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide is NC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](Nc2cc(C(F)(F)F)ccn2)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is MSNGKULTRQVYJF-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c24-23(25,26)16-10-11-28-21(12-16)29-19-14-30(13-18(19)15-6-2-1-3-7-15)34(32,33)20-9-5-4-8-17(20)22(27)31/h1-12,18-19H,13-14H2,(H2,27,31)(H,28,29)/t18-,19+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide?
2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 490.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-phenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 90405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).