1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one

C16H22ClF3N4O — CID 124592082

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one (PubChem CID 124592082) has the molecular formula C16H22ClF3N4O and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
• PubChem CID: 124592082
• Molecular Formula: C16H22ClF3N4O
• Molecular Weight: 378.83 g/mol
• Exact Mass: 378.14
• IUPAC Name: 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
• SMILES: C[C@@H](N)[C@H]1CCCN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C16H22ClF3N4O/c1-10(21)11-3-2-6-24(9-11)14(25)4-5-22-15-13(17)7-12(8-23-15)16(18,19)20/h7-8,10-11H,2-6,9,21H2,1H3,(H,22,23)/t10-,11+/m1/s1
• InChIKey: LNWJCDYGHUSCKA-MNOVXSKESA-N
• XLogP: 3.14
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.83
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?

The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one (CID 124592082) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one is C[C@@H](N)[C@H]1CCCN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?

The InChIKey is LNWJCDYGHUSCKA-MNOVXSKESA-N. The full InChI is InChI=1S/C16H22ClF3N4O/c1-10(21)11-3-2-6-24(9-11)14(25)4-5-22-15-13(17)7-12(8-23-15)16(18,19)20/h7-8,10-11H,2-6,9,21H2,1H3,(H,22,23)/t10-,11+/m1/s1.

What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one has a molecular weight of 378.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one is sourced from PubChem (CID 124592082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).