N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H29F3N4O3 — CID 129248711

IUPACN-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@H](C(C)(C)O)C2
InChIInChI=1S/C28H29F3N4O3/c1-16-4-5-19(34-26(36)17-6-7-32-25(11-17)28(29,30)31)12-20(16)18-10-23-22(33-14-18)13-21(27(2,3)37)24-15-38-9-8-35(23)24/h4-7,10-12,14,21,24,37H,8-9,13,15H2,1-3H3,(H,34,36)/t21-,24-/m1/s1
InChIKeyGOZDAIRXUPBADY-ZJSXRUAMSA-N
MW526.56 g/mol
LogP4.87
Rot. Bonds4

About N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248711) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248711
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC NameN-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@H](C(C)(C)O)C2
InChIInChI=1S/C28H29F3N4O3/c1-16-4-5-19(34-26(36)17-6-7-32-25(11-17)28(29,30)31)12-20(16)18-10-23-22(33-14-18)13-21(27(2,3)37)24-15-38-9-8-35(23)24/h4-7,10-12,14,21,24,37H,8-9,13,15H2,1-3H3,(H,34,36)/t21-,24-/m1/s1
InChIKeyGOZDAIRXUPBADY-ZJSXRUAMSA-N
XLogP4.87
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248711) is N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@H](C(C)(C)O)C2.
What is the InChIKey of N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GOZDAIRXUPBADY-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-16-4-5-19(34-26(36)17-6-7-32-25(11-17)28(29,30)31)12-20(16)18-10-23-22(33-14-18)13-21(27(2,3)37)24-15-38-9-8-35(23)24/h4-7,10-12,14,21,24,37H,8-9,13,15H2,1-3H3,(H,34,36)/t21-,24-/m1/s1.
What are the key properties of N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).