(2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

C28H41F4N3O3 — CID 175570739

About (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

(2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (PubChem CID 175570739) has the molecular formula C28H41F4N3O3 and a molecular weight of 543.65 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
• PubChem CID: 175570739
• Molecular Formula: C28H41F4N3O3
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.31
• IUPAC Name: (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
• SMILES: COCc1cc(NC(=O)[C@@H](N)C(C2CCCCC2)C2CCCCC2)c(F)cc1C(C)C(=O)NC(F)C(F)F
• InChI: InChI=1S/C28H41F4N3O3/c1-16(27(36)35-26(32)25(30)31)20-14-21(29)22(13-19(20)15-38-2)34-28(37)24(33)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,16-18,23-26H,3-12,15,33H2,1-2H3,(H,34,37)(H,35,36)/t16?,24-,26?/m0/s1
• InChIKey: WAIWIVYNAPHLBL-OEUGIOHZSA-N
• XLogP: 5.80
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The IUPAC name of (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (CID 175570739) is (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is COCc1cc(NC(=O)[C@@H](N)C(C2CCCCC2)C2CCCCC2)c(F)cc1C(C)C(=O)NC(F)C(F)F.

What is the InChIKey of (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The InChIKey is WAIWIVYNAPHLBL-OEUGIOHZSA-N. The full InChI is InChI=1S/C28H41F4N3O3/c1-16(27(36)35-26(32)25(30)31)20-14-21(29)22(13-19(20)15-38-2)34-28(37)24(33)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,16-18,23-26H,3-12,15,33H2,1-2H3,(H,34,37)(H,35,36)/t16?,24-,26?/m0/s1.

What are the key properties of (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

(2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide has a molecular weight of 543.65 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3-dicyclohexyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is sourced from PubChem (CID 175570739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).