(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one

C24H27F3N2O3 — CID 70289159

IUPAC(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1CC2(CCCCCCN[C@H]2c2ccccc2)OC1=O
InChIInChI=1S/C24H27F3N2O3/c1-31-18-11-12-19(24(25,26)27)29-20(18)17-15-23(32-22(17)30)13-7-2-3-8-14-28-21(23)16-9-5-4-6-10-16/h4-6,9-12,17,21,28H,2-3,7-8,13-15H2,1H3/t17-,21-,23?/m0/s1
InChIKeyHEENVGXXEYSBCT-AFCKPWEZSA-N
MW448.49 g/mol
LogP5.17
Rot. Bonds3

About (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one

(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one (PubChem CID 70289159) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one.

Molecular Properties

Compound Name(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one
PubChem CID70289159
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1CC2(CCCCCCN[C@H]2c2ccccc2)OC1=O
InChIInChI=1S/C24H27F3N2O3/c1-31-18-11-12-19(24(25,26)27)29-20(18)17-15-23(32-22(17)30)13-7-2-3-8-14-28-21(23)16-9-5-4-6-10-16/h4-6,9-12,17,21,28H,2-3,7-8,13-15H2,1H3/t17-,21-,23?/m0/s1
InChIKeyHEENVGXXEYSBCT-AFCKPWEZSA-N
XLogP5.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one?
The IUPAC name of (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one (CID 70289159) is (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one.
What is the SMILES notation for (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one?
The canonical SMILES for (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one is COc1ccc(C(F)(F)F)nc1[C@@H]1CC2(CCCCCCN[C@H]2c2ccccc2)OC1=O.
What is the InChIKey of (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one?
The InChIKey is HEENVGXXEYSBCT-AFCKPWEZSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-31-18-11-12-19(24(25,26)27)29-20(18)17-15-23(32-22(17)30)13-7-2-3-8-14-28-21(23)16-9-5-4-6-10-16/h4-6,9-12,17,21,28H,2-3,7-8,13-15H2,1H3/t17-,21-,23?/m0/s1.
What are the key properties of (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one?
(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one has a molecular weight of 448.49 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one is sourced from PubChem (CID 70289159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).