(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C26H25F3N4O2 — CID 170331724

IUPAC(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC(c2ccccc2)c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c1-33(25(35)19-14-22(34)31-15-19)24(26(27,28)29)21-13-12-20(16-30-21)32-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19,23-24,32H,14-15H2,1H3,(H,31,34)/t19-,24-/m0/s1
InChIKeyGXMRWKNJSQJIMA-CYFREDJKSA-N
MW482.51 g/mol
LogP4.48
Rot. Bonds7

About (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 170331724) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID170331724
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC(c2ccccc2)c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c1-33(25(35)19-14-22(34)31-15-19)24(26(27,28)29)21-13-12-20(16-30-21)32-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19,23-24,32H,14-15H2,1H3,(H,31,34)/t19-,24-/m0/s1
InChIKeyGXMRWKNJSQJIMA-CYFREDJKSA-N
XLogP4.48
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 170331405
(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 170331057
(3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 170331421
N-[1-[5-[(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330948
N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide
CID 170330826
[(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
CID 170331394
[(1R,3S)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
CID 170331825
N-[1-[5-[(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170331325
N-benzhydryl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]pyridin-3-amine
CID 170330978
N-[1-[5-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170331181
(2S,4R)-N-[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 170331541
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
CID 170331262

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 170331724) is (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC(c2ccccc2)c2ccccc2)cn1)C(F)(F)F.
What is the InChIKey of (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GXMRWKNJSQJIMA-CYFREDJKSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-33(25(35)19-14-22(34)31-15-19)24(26(27,28)29)21-13-12-20(16-30-21)32-23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19,23-24,32H,14-15H2,1H3,(H,31,34)/t19-,24-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[5-(benzhydrylamino)-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170331724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).