2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C32H32F7N3O4S — CID 71455736

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F7N3O4S/c1-19-13-23(33)5-6-24(19)25-17-27(42-9-7-30(8-10-42)46-11-12-47(30,44)45)40-18-26(25)41(4)28(43)29(2,3)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-18H,7-12H2,1-4H3
InChIKeyDGDAEJXIYKFTSC-UHFFFAOYSA-N
MW687.68 g/mol
LogP6.92
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 71455736) has the molecular formula C32H32F7N3O4S and a molecular weight of 687.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID71455736
Molecular FormulaC32H32F7N3O4S
Molecular Weight687.68 g/mol
Exact Mass687.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F7N3O4S/c1-19-13-23(33)5-6-24(19)25-17-27(42-9-7-30(8-10-42)46-11-12-47(30,44)45)40-18-26(25)41(4)28(43)29(2,3)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-18H,7-12H2,1-4H3
InChIKeyDGDAEJXIYKFTSC-UHFFFAOYSA-N
XLogP6.92
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 71455736) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is DGDAEJXIYKFTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7N3O4S/c1-19-13-23(33)5-6-24(19)25-17-27(42-9-7-30(8-10-42)46-11-12-47(30,44)45)40-18-26(25)41(4)28(43)29(2,3)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-18H,7-12H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 687.68 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-dioxo-1-oxa-4λ6-thia-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 71455736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).