(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H20F3N3O — CID 164630609

IUPAC(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccncc2)CC1)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)11-22-9-1-2-13(22)14(23)21-10-15(5-6-15)12-3-7-20-8-4-12/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,21,23)/t13-/m0/s1
InChIKeyQPLGIMHXDYNRDF-ZDUSSCGKSA-N
MW327.35 g/mol
LogP2.26
Rot. Bonds5

About (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 164630609) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID164630609
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccncc2)CC1)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)11-22-9-1-2-13(22)14(23)21-10-15(5-6-15)12-3-7-20-8-4-12/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,21,23)/t13-/m0/s1
InChIKeyQPLGIMHXDYNRDF-ZDUSSCGKSA-N
XLogP2.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 164630609) is (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC1(c2ccncc2)CC1)[C@@H]1CCCN1CC(F)(F)F.
What is the InChIKey of (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is QPLGIMHXDYNRDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)11-22-9-1-2-13(22)14(23)21-10-15(5-6-15)12-3-7-20-8-4-12/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 327.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-pyridin-4-ylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164630609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).