N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane

C23H27ClF6N2O — CID 143473349

About N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane

N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane (PubChem CID 143473349) has the molecular formula C23H27ClF6N2O and a molecular weight of 496.92 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane.

Molecular Properties

• Compound Name: N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane
• PubChem CID: 143473349
• Molecular Formula: C23H27ClF6N2O
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane
• SMILES: C=C(C)OC(C)C.CC(F)(F)CCN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C17H15ClF6N2.C6H12O/c1-16(20,21)4-5-25-15(14-3-2-12(18)9-26-14)10-6-11(17(22,23)24)8-13(19)7-10;1-5(2)7-6(3)4/h2-3,6-9,15,25H,4-5H2,1H3;6H,1H2,2-4H3/t15-;/m0./s1
• InChIKey: HSLLJJIHMWDSEG-RSAXXLAASA-N
• XLogP: 7.56
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?

The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane (CID 143473349) is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane.

What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?

The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane is C=C(C)OC(C)C.CC(F)(F)CCN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?

The InChIKey is HSLLJJIHMWDSEG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H15ClF6N2.C6H12O/c1-16(20,21)4-5-25-15(14-3-2-12(18)9-26-14)10-6-11(17(22,23)24)8-13(19)7-10;1-5(2)7-6(3)4/h2-3,6-9,15,25H,4-5H2,1H3;6H,1H2,2-4H3/t15-;/m0./s1.

What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?

N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane has a molecular weight of 496.92 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane is sourced from PubChem (CID 143473349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).