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

C31H34F4N2O3 — CID 150565628

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

(5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150565628) has the molecular formula C31H34F4N2O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 150565628
• Molecular Formula: C31H34F4N2O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-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=CCCCC2)c1)C(F)(F)F
• InChI: InChI=1S/C31H34F4N2O3/c1-40-30(31(33,34)35,24-9-5-8-23(18-24)21-6-3-2-4-7-21)28(39)37-16-14-29(15-17-37)19-27(38)36-20-26(29)22-10-12-25(32)13-11-22/h5-6,8-13,18,26H,2-4,7,14-17,19-20H2,1H3,(H,36,38)/t26-,30+/m0/s1
• InChIKey: IKTXBCSZUBCHFN-FREGXXQWSA-N
• XLogP: 6.10
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 150565628) is (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

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

The canonical SMILES for (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-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=CCCCC2)c1)C(F)(F)F.

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

The InChIKey is IKTXBCSZUBCHFN-FREGXXQWSA-N. The full InChI is InChI=1S/C31H34F4N2O3/c1-40-30(31(33,34)35,24-9-5-8-23(18-24)21-6-3-2-4-7-21)28(39)37-16-14-29(15-17-37)19-27(38)36-20-26(29)22-10-12-25(32)13-11-22/h5-6,8-13,18,26H,2-4,7,14-17,19-20H2,1H3,(H,36,38)/t26-,30+/m0/s1.

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

(5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 558.62 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[(2R)-2-[3-(cyclohexen-1-yl)phenyl]-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150565628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).