(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide

C20H16F6N4O — CID 166155819

IUPAC(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(C#N)c1
InChIInChI=1S/C20H16F6N4O/c1-29(14-5-2-4-12(8-14)11-27)18(31)15-6-3-7-30(15)17-10-13(19(21,22)23)9-16(28-17)20(24,25)26/h2,4-5,8-10,15H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyILQDZEKYLLLJRD-HNNXBMFYSA-N
MW442.36 g/mol
LogP4.62
Rot. Bonds3

About (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 166155819) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID166155819
Molecular FormulaC20H16F6N4O
Molecular Weight442.36 g/mol
Exact Mass442.12
IUPAC Name(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(C#N)c1
InChIInChI=1S/C20H16F6N4O/c1-29(14-5-2-4-12(8-14)11-27)18(31)15-6-3-7-30(15)17-10-13(19(21,22)23)9-16(28-17)20(24,25)26/h2,4-5,8-10,15H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyILQDZEKYLLLJRD-HNNXBMFYSA-N
XLogP4.62
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 146217910
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
N-(3-cyanophenyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 104917093
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(3R)-1-[(3-cyanophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120278
4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 161000589

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide (CID 166155819) is (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(C#N)c1.
What is the InChIKey of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ILQDZEKYLLLJRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F6N4O/c1-29(14-5-2-4-12(8-14)11-27)18(31)15-6-3-7-30(15)17-10-13(19(21,22)23)9-16(28-17)20(24,25)26/h2,4-5,8-10,15H,3,6-7H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166155819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).