N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H16F3N3O — CID 81409905

IUPACN-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccncc1
InChIInChI=1S/C13H16F3N3O/c1-9(10-2-5-17-6-3-10)19-11(20)12(13(14,15)16)4-7-18-8-12/h2-3,5-6,9,18H,4,7-8H2,1H3,(H,19,20)/t9-,12?/m1/s1
InChIKeyHTADUMZNQXMPEI-PKEIRNPWSA-N
MW287.28 g/mol
LogP1.80
Rot. Bonds3

About N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 81409905) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID81409905
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC NameN-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccncc1
InChIInChI=1S/C13H16F3N3O/c1-9(10-2-5-17-6-3-10)19-11(20)12(13(14,15)16)4-7-18-8-12/h2-3,5-6,9,18H,4,7-8H2,1H3,(H,19,20)/t9-,12?/m1/s1
InChIKeyHTADUMZNQXMPEI-PKEIRNPWSA-N
XLogP1.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Norcotinine
CID 413
Demethylcotinine
CID 92223
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 1247370
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
CID 9798937
2-ethyl-N-(pyridin-3-ylmethyl)butanamide
CID 823658
2,2,2-trifluoro-N-(2-(4-pyridyl)ethyl)acetamide
CID 735061
2-cyano-N-(pyridin-4-ylmethyl)acetamide
CID 304876
N-sec-Butyl-N'-pyridin-4-ylmethyl-oxalamide
CID 3149552
N-benzyl-3-(1H-pyrrol-1-yl)propanamide
CID 3245406
N-(1-phenylbutan-2-yl)-3-pyrrol-1-ylpropanamide
CID 9550662
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide
CID 16187813

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 81409905) is N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is C[C@@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccncc1.
What is the InChIKey of N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is HTADUMZNQXMPEI-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-9(10-2-5-17-6-3-10)19-11(20)12(13(14,15)16)4-7-18-8-12/h2-3,5-6,9,18H,4,7-8H2,1H3,(H,19,20)/t9-,12?/m1/s1.
What are the key properties of N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 81409905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).