(2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine

C16H11ClF7N3O — CID 143474504

About (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine

(2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine (PubChem CID 143474504) has the molecular formula C16H11ClF7N3O and a molecular weight of 429.72 g/mol. Its IUPAC name is (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine.

Molecular Properties

• Compound Name: (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine
• PubChem CID: 143474504
• Molecular Formula: C16H11ClF7N3O
• Molecular Weight: 429.72 g/mol
• Exact Mass: 429.05
• IUPAC Name: (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine
• SMILES: O=N[C@H](CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
• InChI: InChI=1S/C16H11ClF7N3O/c17-10-1-2-12(25-6-10)14(26-7-13(27-28)16(22,23)24)8-3-9(15(19,20)21)5-11(18)4-8/h1-6,13-14,26H,7H2/t13-,14+/m1/s1
• InChIKey: NIISAGUBIJEMBK-KGLIPLIRSA-N
• XLogP: 5.27
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine?

The IUPAC name of (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine (CID 143474504) is (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine.

What is the SMILES notation for (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine?

The canonical SMILES for (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine is O=N[C@H](CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F.

What is the InChIKey of (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine?

The InChIKey is NIISAGUBIJEMBK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H11ClF7N3O/c17-10-1-2-12(25-6-10)14(26-7-13(27-28)16(22,23)24)8-3-9(15(19,20)21)5-11(18)4-8/h1-6,13-14,26H,7H2/t13-,14+/m1/s1.

What are the key properties of (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine?

(2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine has a molecular weight of 429.72 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-nitrosopropan-1-amine is sourced from PubChem (CID 143474504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).