(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

C25H24Cl2F4N2O3 — CID 151494445

IUPAC(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H24Cl2F4N2O3/c1-36-24(25(29,30)31,16-10-17(26)12-18(27)11-16)22(35)33-8-6-23(7-9-33)13-21(34)32-14-20(23)15-2-4-19(28)5-3-15/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,32,34)/t20-,24?/m0/s1
InChIKeyPPDAJQTYAWHYDN-QHELBMECSA-N
MW547.38 g/mol
LogP5.45
Rot. Bonds4

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

(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 151494445) has the molecular formula C25H24Cl2F4N2O3 and a molecular weight of 547.38 g/mol. Its IUPAC name is (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID151494445
Molecular FormulaC25H24Cl2F4N2O3
Molecular Weight547.38 g/mol
Exact Mass546.11
IUPAC Name(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H24Cl2F4N2O3/c1-36-24(25(29,30)31,16-10-17(26)12-18(27)11-16)22(35)33-8-6-23(7-9-33)13-21(34)32-14-20(23)15-2-4-19(28)5-3-15/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,32,34)/t20-,24?/m0/s1
InChIKeyPPDAJQTYAWHYDN-QHELBMECSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150377693
(5R)-9-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 152674323
(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
9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150593974
(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
(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
(5R)-9-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151304861
(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
(5R)-5-(4-fluorophenyl)-9-[(2S)-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150087990
9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 151171409
(5R)-5-(2-aminophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151394267
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150975583

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 151494445) is (5R)-9-[2-(3,5-dichlorophenyl)-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-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is COC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is PPDAJQTYAWHYDN-QHELBMECSA-N. The full InChI is InChI=1S/C25H24Cl2F4N2O3/c1-36-24(25(29,30)31,16-10-17(26)12-18(27)11-16)22(35)33-8-6-23(7-9-33)13-21(34)32-14-20(23)15-2-4-19(28)5-3-15/h2-5,10-12,20H,6-9,13-14H2,1H3,(H,32,34)/t20-,24?/m0/s1.
What are the key properties of (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
(5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 547.38 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 151494445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).