(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one

C29H29F3N2O3 — CID 150975583

IUPAC(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C29H29F3N2O3/c1-37-28(29(30,31)32,23-13-7-11-20-8-5-6-12-22(20)23)26(36)34-16-14-27(15-17-34)18-25(35)33-19-24(27)21-9-3-2-4-10-21/h2-13,24H,14-19H2,1H3,(H,33,35)/t24-,28?/m0/s1
InChIKeyLPAJAEDDIARLHN-ZZDYIDRTSA-N
MW510.56 g/mol
LogP5.16
Rot. Bonds4

About (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one

(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150975583) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID150975583
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCOC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C29H29F3N2O3/c1-37-28(29(30,31)32,23-13-7-11-20-8-5-6-12-22(20)23)26(36)34-16-14-27(15-17-34)18-25(35)33-19-24(27)21-9-3-2-4-10-21/h2-13,24H,14-19H2,1H3,(H,33,35)/t24-,28?/m0/s1
InChIKeyLPAJAEDDIARLHN-ZZDYIDRTSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 151944608
(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-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150377693
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)-5-(2-aminophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151394267
(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
(5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150487821
5-(2-ethylpyrazol-3-yl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150807519
(5R)-5-pyrazolo[1,5-a]pyridin-7-yl-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151117213
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150878767
(5R)-5-phenyl-9-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150878766

Frequently Asked Questions

What is the IUPAC name of (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 150975583) is (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one is COC(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)(c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is LPAJAEDDIARLHN-ZZDYIDRTSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-37-28(29(30,31)32,23-13-7-11-20-8-5-6-12-22(20)23)26(36)34-16-14-27(15-17-34)18-25(35)33-19-24(27)21-9-3-2-4-10-21/h2-13,24H,14-19H2,1H3,(H,33,35)/t24-,28?/m0/s1.
What are the key properties of (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one?
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 510.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150975583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).