(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

C26H26ClF3N4O — CID 45247023

IUPAC(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O/c27-22-9-5-19(6-10-22)16-34-17-23(32-14-18-3-7-21(8-4-18)26(28,29)30)12-24(34)25(35)33-15-20-2-1-11-31-13-20/h1-11,13,23-24,32H,12,14-17H2,(H,33,35)/t23-,24-/m0/s1
InChIKeyFCXBRIUQCOWWMG-ZEQRLZLVSA-N
MW502.97 g/mol
LogP4.80
Rot. Bonds8

About (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45247023) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45247023
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O/c27-22-9-5-19(6-10-22)16-34-17-23(32-14-18-3-7-21(8-4-18)26(28,29)30)12-24(34)25(35)33-15-20-2-1-11-31-13-20/h1-11,13,23-24,32H,12,14-17H2,(H,33,35)/t23-,24-/m0/s1
InChIKeyFCXBRIUQCOWWMG-ZEQRLZLVSA-N
XLogP4.80
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118758770
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide
CID 126464877
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 135307043
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 45247023) is (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is FCXBRIUQCOWWMG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c27-22-9-5-19(6-10-22)16-34-17-23(32-14-18-3-7-21(8-4-18)26(28,29)30)12-24(34)25(35)33-15-20-2-1-11-31-13-20/h1-11,13,23-24,32H,12,14-17H2,(H,33,35)/t23-,24-/m0/s1.
What are the key properties of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 502.97 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45247023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).