(5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

C31H34F4N2O4 — CID 151548699

About (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

(5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 151548699) has the molecular formula C31H34F4N2O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 151548699
• Molecular Formula: C31H34F4N2O4
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.25
• IUPAC Name: (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CO[C@](C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1)(c1cccc(C2=CCC(O)CC2)c1)C(F)(F)F
• InChI: InChI=1S/C31H34F4N2O4/c1-41-30(31(33,34)35,23-4-2-3-22(17-23)20-7-11-25(38)12-8-20)28(40)37-15-13-29(14-16-37)18-27(39)36-19-26(29)21-5-9-24(32)10-6-21/h2-7,9-10,17,25-26,38H,8,11-16,18-19H2,1H3,(H,36,39)/t25?,26-,30-/m0/s1
• InChIKey: PZZNRYYRESJVCK-OKAYPCMGSA-N
• XLogP: 5.07
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 151548699) is (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is CO[C@](C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1)(c1cccc(C2=CCC(O)CC2)c1)C(F)(F)F.

What is the InChIKey of (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is PZZNRYYRESJVCK-OKAYPCMGSA-N. The full InChI is InChI=1S/C31H34F4N2O4/c1-41-30(31(33,34)35,23-4-2-3-22(17-23)20-7-11-25(38)12-8-20)28(40)37-15-13-29(14-16-37)18-27(39)36-19-26(29)21-5-9-24(32)10-6-21/h2-7,9-10,17,25-26,38H,8,11-16,18-19H2,1H3,(H,36,39)/t25?,26-,30-/m0/s1.

What are the key properties of (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

(5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 574.62 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-fluorophenyl)-9-[(2S)-3,3,3-trifluoro-2-[3-(4-hydroxycyclohexen-1-yl)phenyl]-2-methoxypropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 151548699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).