2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine

C29H20F12N2 — CID 162604610

About 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine

2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 162604610) has the molecular formula C29H20F12N2 and a molecular weight of 624.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 162604610
• Molecular Formula: C29H20F12N2
• Molecular Weight: 624.47 g/mol
• Exact Mass: 624.14
• IUPAC Name: 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
• SMILES: Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(NC(c2ccc(F)c(C(F)(F)F)c2)C(F)(F)F)C2=NCC(F)C=C2)c1
• InChI: InChI=1S/C29H20F12N2/c30-20-7-9-24(42-15-20)26(14-16-4-2-1-3-5-16,18-11-19(27(33,34)35)13-21(31)12-18)43-25(29(39,40)41)17-6-8-23(32)22(10-17)28(36,37)38/h1-13,20,25,43H,14-15H2/t20?,25?,26-/m0/s1
• InChIKey: MISITUJHSKCSPD-GMLZKYASSA-N
• XLogP: 8.68
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine (CID 162604610) is 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine.

What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine is Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(NC(c2ccc(F)c(C(F)(F)F)c2)C(F)(F)F)C2=NCC(F)C=C2)c1.

What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is MISITUJHSKCSPD-GMLZKYASSA-N. The full InChI is InChI=1S/C29H20F12N2/c30-20-7-9-24(42-15-20)26(14-16-4-2-1-3-5-16,18-11-19(27(33,34)35)13-21(31)12-18)43-25(29(39,40)41)17-6-8-23(32)22(10-17)28(36,37)38/h1-13,20,25,43H,14-15H2/t20?,25?,26-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 624.47 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 162604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).