(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one

C12H13ClF3N3O — CID 94333347

IUPAC(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O/c13-8-5-7(12(14,15)16)6-18-10(8)19-9-3-1-2-4-17-11(9)20/h5-6,9H,1-4H2,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyQPMZKYGRJRZZKZ-VIFPVBQESA-N
MW307.70 g/mol
LogP2.83
Rot. Bonds2

About (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one

(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one (PubChem CID 94333347) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one
PubChem CID94333347
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O/c13-8-5-7(12(14,15)16)6-18-10(8)19-9-3-1-2-4-17-11(9)20/h5-6,9H,1-4H2,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyQPMZKYGRJRZZKZ-VIFPVBQESA-N
XLogP2.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one (CID 94333347) is (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one is O=C1NCCCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one?
The InChIKey is QPMZKYGRJRZZKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c13-8-5-7(12(14,15)16)6-18-10(8)19-9-3-1-2-4-17-11(9)20/h5-6,9H,1-4H2,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one?
(3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one has a molecular weight of 307.70 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]azepan-2-one is sourced from PubChem (CID 94333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).