(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C29H26F4N2O2 — CID 42501142

IUPAC(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H26F4N2O2/c30-25-11-6-20(7-12-25)21-2-1-3-22(16-21)28(37)34-15-14-26-23(18-34)8-13-27(36)35(26)17-19-4-9-24(10-5-19)29(31,32)33/h1-7,9-12,16,23,26H,8,13-15,17-18H2/t23-,26+/m1/s1
InChIKeyUMMHCOOZFIQFRG-BVAGGSTKSA-N
MW510.53 g/mol
LogP6.16
Rot. Bonds4

About (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42501142) has the molecular formula C29H26F4N2O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42501142
Molecular FormulaC29H26F4N2O2
Molecular Weight510.53 g/mol
Exact Mass510.19
IUPAC Name(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H26F4N2O2/c30-25-11-6-20(7-12-25)21-2-1-3-22(16-21)28(37)34-15-14-26-23(18-34)8-13-27(36)35(26)17-19-4-9-24(10-5-19)29(31,32)33/h1-7,9-12,16,23,26H,8,13-15,17-18H2/t23-,26+/m1/s1
InChIKeyUMMHCOOZFIQFRG-BVAGGSTKSA-N
XLogP6.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42482578
(4aR,8aS)-6-(4-morpholin-4-ylbenzoyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42211509
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 45190083
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
[(4aR,8aS)-1-[(3,5-difluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56643300
methyl 4-[[(4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzoate
CID 133123584
(4aS,8aR)-6-[(2,5-dimethylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134453
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aR,8aS)-6-(1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26274530
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599
1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
CID 56855701

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42501142) is (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cccc(-c2ccc(F)cc2)c1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UMMHCOOZFIQFRG-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H26F4N2O2/c30-25-11-6-20(7-12-25)21-2-1-3-22(16-21)28(37)34-15-14-26-23(18-34)8-13-27(36)35(26)17-19-4-9-24(10-5-19)29(31,32)33/h1-7,9-12,16,23,26H,8,13-15,17-18H2/t23-,26+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 510.53 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42501142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).