(3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine

C31H36ClF4N3O2S — CID 144589207

About (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine

(3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine (PubChem CID 144589207) has the molecular formula C31H36ClF4N3O2S and a molecular weight of 626.16 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine
• PubChem CID: 144589207
• Molecular Formula: C31H36ClF4N3O2S
• Molecular Weight: 626.16 g/mol
• Exact Mass: 625.22
• IUPAC Name: (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine
• SMILES: CSc1cccc([C@@H](CC(=O)Nc2cccc(F)c2CC[C@@H]2CN[C@H](C)CO2)c2ccc(Cl)cc2)c1.NCC(F)(F)F
• InChI: InChI=1S/C29H32ClFN2O2S.C2H4F3N/c1-19-18-35-23(17-32-19)13-14-25-27(31)7-4-8-28(25)33-29(34)16-26(20-9-11-22(30)12-10-20)21-5-3-6-24(15-21)36-2;3-2(4,5)1-6/h3-12,15,19,23,26,32H,13-14,16-18H2,1-2H3,(H,33,34);1,6H2/t19-,23-,26+;/m1./s1
• InChIKey: GYTWGDLANBGIGW-IXZRPRTLSA-N
• XLogP: 7.18
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.16
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine?

The IUPAC name of (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine (CID 144589207) is (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine.

What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine?

The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine is CSc1cccc([C@@H](CC(=O)Nc2cccc(F)c2CC[C@@H]2CN[C@H](C)CO2)c2ccc(Cl)cc2)c1.NCC(F)(F)F.

What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine?

The InChIKey is GYTWGDLANBGIGW-IXZRPRTLSA-N. The full InChI is InChI=1S/C29H32ClFN2O2S.C2H4F3N/c1-19-18-35-23(17-32-19)13-14-25-27(31)7-4-8-28(25)33-29(34)16-26(20-9-11-22(30)12-10-20)21-5-3-6-24(15-21)36-2;3-2(4,5)1-6/h3-12,15,19,23,26,32H,13-14,16-18H2,1-2H3,(H,33,34);1,6H2/t19-,23-,26+;/m1./s1.

What are the key properties of (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine?

(3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine has a molecular weight of 626.16 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(3-methylsulfanylphenyl)propanamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 144589207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).