(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C28H31F4N3O5 — CID 150895177

IUPAC(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCO[C@@](C(=O)N1CCC2(CC1)NC(=O)NC[C@H]2c1ccc(F)cc1O[C@@H]1CCOC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H31F4N3O5/c1-38-27(28(30,31)32,18-5-3-2-4-6-18)24(36)35-12-10-26(11-13-35)22(16-33-25(37)34-26)21-8-7-19(29)15-23(21)40-20-9-14-39-17-20/h2-8,15,20,22H,9-14,16-17H2,1H3,(H2,33,34,37)/t20-,22+,27-/m1/s1
InChIKeyKYVNSFLPEPQNDB-SBQVMTCPSA-N
MW565.56 g/mol
LogP3.86
Rot. Bonds6

About (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 150895177) has the molecular formula C28H31F4N3O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
PubChem CID150895177
Molecular FormulaC28H31F4N3O5
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC Name(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCO[C@@](C(=O)N1CCC2(CC1)NC(=O)NC[C@H]2c1ccc(F)cc1O[C@@H]1CCOC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H31F4N3O5/c1-38-27(28(30,31)32,18-5-3-2-4-6-18)24(36)35-12-10-26(11-13-35)22(16-33-25(37)34-26)21-8-7-19(29)15-23(21)40-20-9-14-39-17-20/h2-8,15,20,22H,9-14,16-17H2,1H3,(H2,33,34,37)/t20-,22+,27-/m1/s1
InChIKeyKYVNSFLPEPQNDB-SBQVMTCPSA-N
XLogP3.86
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151735172
CID 169493199
CID 169493199
CID 149967332
CID 149967332
BAY-593 (hydrochloride)
CID 172652671
5-(2-Cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 146743009
1-[11-[4-Fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 146828200
1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 146834219
1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 146958308
2-[2-[2-oxo-9-[(2S)-3,3,3-trifluoro-2-methyl-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-5-yl]phenoxy]acetamide
CID 146962535
5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 146970437
5-(4-Fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 147040411
2,2-Difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 147056423

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 150895177) is (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is CO[C@@](C(=O)N1CCC2(CC1)NC(=O)NC[C@H]2c1ccc(F)cc1O[C@@H]1CCOC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is KYVNSFLPEPQNDB-SBQVMTCPSA-N. The full InChI is InChI=1S/C28H31F4N3O5/c1-38-27(28(30,31)32,18-5-3-2-4-6-18)24(36)35-12-10-26(11-13-35)22(16-33-25(37)34-26)21-8-7-19(29)15-23(21)40-20-9-14-39-17-20/h2-8,15,20,22H,9-14,16-17H2,1H3,(H2,33,34,37)/t20-,22+,27-/m1/s1.
What are the key properties of (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 565.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150895177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).