(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C25H26ClF3N2O5 — CID 151429753

IUPAC(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)OC12CCN(C(=O)[C@@](OC)(c1cccc(Cl)c1)C(F)(F)F)CC2
InChIInChI=1S/C25H26ClF3N2O5/c1-34-20-9-4-3-8-18(20)19-15-30-22(33)36-23(19)10-12-31(13-11-23)21(32)24(35-2,25(27,28)29)16-6-5-7-17(26)14-16/h3-9,14,19H,10-13,15H2,1-2H3,(H,30,33)/t19-,24-/m0/s1
InChIKeyPCGXLLJCDSVBKV-CYFREDJKSA-N
MW526.94 g/mol
LogP4.64
Rot. Bonds5

About (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 151429753) has the molecular formula C25H26ClF3N2O5 and a molecular weight of 526.94 g/mol. Its IUPAC name is (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID151429753
Molecular FormulaC25H26ClF3N2O5
Molecular Weight526.94 g/mol
Exact Mass526.15
IUPAC Name(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)OC12CCN(C(=O)[C@@](OC)(c1cccc(Cl)c1)C(F)(F)F)CC2
InChIInChI=1S/C25H26ClF3N2O5/c1-34-20-9-4-3-8-18(20)19-15-30-22(33)36-23(19)10-12-31(13-11-23)21(32)24(35-2,25(27,28)29)16-6-5-7-17(26)14-16/h3-9,14,19H,10-13,15H2,1-2H3,(H,30,33)/t19-,24-/m0/s1
InChIKeyPCGXLLJCDSVBKV-CYFREDJKSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

9-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 151429756
3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 152945188
3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 147195593
5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150987874
(5R)-5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150987875
(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
5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151749854
(5R)-5-(3,4-difluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150207897
(5S)-5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 150313287
(5R)-5-(2-aminophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151394267
3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one
CID 149458407
(5R)-5-(4-fluoro-3-methylphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151623925

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 151429753) is (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is COc1ccccc1[C@@H]1CNC(=O)OC12CCN(C(=O)[C@@](OC)(c1cccc(Cl)c1)C(F)(F)F)CC2.
What is the InChIKey of (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is PCGXLLJCDSVBKV-CYFREDJKSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5/c1-34-20-9-4-3-8-18(20)19-15-30-22(33)36-23(19)10-12-31(13-11-23)21(32)24(35-2,25(27,28)29)16-6-5-7-17(26)14-16/h3-9,14,19H,10-13,15H2,1-2H3,(H,30,33)/t19-,24-/m0/s1.
What are the key properties of (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 526.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(2-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 151429753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).