(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one

C13H15ClF3N3O — CID 52515382

IUPAC(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](Nc2ncc(C(F)(F)F)cc2Cl)CC1=O
InChIInChI=1S/C13H15ClF3N3O/c1-7(2)20-6-9(4-11(20)21)19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,7,9H,4,6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyPDDHEPJFMSOWCE-VIFPVBQESA-N
MW321.73 g/mol
LogP3.17
Rot. Bonds3

About (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one

(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 52515382) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID52515382
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](Nc2ncc(C(F)(F)F)cc2Cl)CC1=O
InChIInChI=1S/C13H15ClF3N3O/c1-7(2)20-6-9(4-11(20)21)19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,7,9H,4,6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyPDDHEPJFMSOWCE-VIFPVBQESA-N
XLogP3.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one (CID 52515382) is (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1C[C@@H](Nc2ncc(C(F)(F)F)cc2Cl)CC1=O.
What is the InChIKey of (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is PDDHEPJFMSOWCE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-7(2)20-6-9(4-11(20)21)19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,7,9H,4,6H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 321.73 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 52515382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).