(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C18H17F4N3O — CID 166155794

IUPAC(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)ccn1)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O/c1-24(14-6-4-13(19)5-7-14)17(26)15-3-2-10-25(15)16-11-12(8-9-23-16)18(20,21)22/h4-9,11,15H,2-3,10H2,1H3/t15-/m0/s1
InChIKeyXRYOBTGXWIKTOM-HNNXBMFYSA-N
MW367.35 g/mol
LogP3.87
Rot. Bonds3

About (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 166155794) has the molecular formula C18H17F4N3O and a molecular weight of 367.35 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID166155794
Molecular FormulaC18H17F4N3O
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)ccn1)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O/c1-24(14-6-4-13(19)5-7-14)17(26)15-3-2-10-25(15)16-11-12(8-9-23-16)18(20,21)22/h4-9,11,15H,2-3,10H2,1H3/t15-/m0/s1
InChIKeyXRYOBTGXWIKTOM-HNNXBMFYSA-N
XLogP3.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Org-13011
CID 9907401
2-[2-(3-Fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 72793650
5-(4-methylbenzyl)-6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5H)-one
CID 2768404
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-6-pyrrolidin-1-yl-nicotinamide
CID 3207265
1-(4-Ethylphenyl)-3-(4-(pyridin-2-yl)piperazin-1-yl)pyrrolidine-2,5-dione
CID 3699732
1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10111288
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565871
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904
US10617676, Example 419
CID 134490124
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 156068834
(2S)-N-methyl-N-(3-methylphenyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 156068941
(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73443116

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 166155794) is (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)ccn1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is XRYOBTGXWIKTOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F4N3O/c1-24(14-6-4-13(19)5-7-14)17(26)15-3-2-10-25(15)16-11-12(8-9-23-16)18(20,21)22/h4-9,11,15H,2-3,10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 367.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166155794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).