[(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H32ClF5N4O4 — CID 90046841

About [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90046841) has the molecular formula C31H32ClF5N4O4 and a molecular weight of 655.06 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 90046841
• Molecular Formula: C31H32ClF5N4O4
• Molecular Weight: 655.06 g/mol
• Exact Mass: 654.20
• IUPAC Name: [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: O=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cccc2N[C@@H](Cc2cccc(F)c2)C(=O)Nc2ccc(Cl)cc2)CN1
• InChI: InChI=1S/C31H32ClF5N4O4/c32-20-7-9-22(10-8-20)40-29(42)28(14-19-3-1-4-21(33)13-19)41-27-6-2-5-26(34)25(27)12-11-24-15-38-23(16-44-24)17-45-30(43)39-18-31(35,36)37/h1-10,13,23-24,28,38,41H,11-12,14-18H2,(H,39,43)(H,40,42)/t23-,24+,28-/m0/s1
• InChIKey: TYCKJUIQRMGYPM-JPYHZWLXSA-N
• XLogP: 5.86
• TPSA: 100.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.06
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90046841) is [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cccc2N[C@@H](Cc2cccc(F)c2)C(=O)Nc2ccc(Cl)cc2)CN1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is TYCKJUIQRMGYPM-JPYHZWLXSA-N. The full InChI is InChI=1S/C31H32ClF5N4O4/c32-20-7-9-22(10-8-20)40-29(42)28(14-19-3-1-4-21(33)13-19)41-27-6-2-5-26(34)25(27)12-11-24-15-38-23(16-44-24)17-45-30(43)39-18-31(35,36)37/h1-10,13,23-24,28,38,41H,11-12,14-18H2,(H,39,43)(H,40,42)/t23-,24+,28-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

[(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 655.06 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).