2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide

C27H39F4N3O2 — CID 175570635

About 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide

2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide (PubChem CID 175570635) has the molecular formula C27H39F4N3O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide
• PubChem CID: 175570635
• Molecular Formula: C27H39F4N3O2
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide
• SMILES: CC(C(=O)N(C)C(F)C(F)F)c1ccc(NC(=O)C(N)C(C2CCCCC2)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C27H39F4N3O2/c1-16(27(36)34(2)25(31)24(29)30)19-13-14-21(20(28)15-19)33-26(35)23(32)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-18,22-25H,3-12,32H2,1-2H3,(H,33,35)
• InChIKey: TYJMWPLNWZGVEI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?

The IUPAC name of 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide (CID 175570635) is 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide.

What is the SMILES notation for 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?

The canonical SMILES for 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide is CC(C(=O)N(C)C(F)C(F)F)c1ccc(NC(=O)C(N)C(C2CCCCC2)C2CCCCC2)c(F)c1.

What is the InChIKey of 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?

The InChIKey is TYJMWPLNWZGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F4N3O2/c1-16(27(36)34(2)25(31)24(29)30)19-13-14-21(20(28)15-19)33-26(35)23(32)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-18,22-25H,3-12,32H2,1-2H3,(H,33,35).

What are the key properties of 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?

2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide has a molecular weight of 513.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,3-dicyclohexyl-N-[2-fluoro-4-[1-[methyl(1,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide is sourced from PubChem (CID 175570635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).