(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

C27H30F3N3O3 — CID 42211509

IUPAC(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
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H30F3N3O3/c28-27(29,30)22-6-1-19(2-7-22)17-33-24-11-12-32(18-21(24)5-10-25(33)34)26(35)20-3-8-23(9-4-20)31-13-15-36-16-14-31/h1-4,6-9,21,24H,5,10-18H2/t21-,24+/m1/s1
InChIKeyPHOXSBFXNGQOCQ-QPPBQGQZSA-N
MW501.55 g/mol
LogP4.20
Rot. Bonds4

About (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

(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 (PubChem CID 42211509) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42211509
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name(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
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H30F3N3O3/c28-27(29,30)22-6-1-19(2-7-22)17-33-24-11-12-32(18-21(24)5-10-25(33)34)26(35)20-3-8-23(9-4-20)31-13-15-36-16-14-31/h1-4,6-9,21,24H,5,10-18H2/t21-,24+/m1/s1
InChIKeyPHOXSBFXNGQOCQ-QPPBQGQZSA-N
XLogP4.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
(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
(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
(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
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
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
morpholin-4-yl-[1-[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 32651661
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
N-(5-morpholin-4-yl-2-pyridinyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55549138

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(N2CCOCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (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?
The InChIKey is PHOXSBFXNGQOCQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c28-27(29,30)22-6-1-19(2-7-22)17-33-24-11-12-32(18-21(24)5-10-25(33)34)26(35)20-3-8-23(9-4-20)31-13-15-36-16-14-31/h1-4,6-9,21,24H,5,10-18H2/t21-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42211509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).