N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C27H27F3N4O4 — CID 129271633

IUPACN-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)(CO)C2
InChIInChI=1S/C27H27F3N4O4/c1-16-2-3-19(33-25(37)21-9-18(4-5-31-21)27(28,29)30)10-20(16)17-8-23-22(32-12-17)11-26(14-35,15-36)24-13-38-7-6-34(23)24/h2-5,8-10,12,24,35-36H,6-7,11,13-15H2,1H3,(H,33,37)
InChIKeyXMWCSKLTUDOXBK-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.46
Rot. Bonds5

About N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 129271633) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID129271633
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC NameN-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)(CO)C2
InChIInChI=1S/C27H27F3N4O4/c1-16-2-3-19(33-25(37)21-9-18(4-5-31-21)27(28,29)30)10-20(16)17-8-23-22(32-12-17)11-26(14-35,15-36)24-13-38-7-6-34(23)24/h2-5,8-10,12,24,35-36H,6-7,11,13-15H2,1H3,(H,33,37)
InChIKeyXMWCSKLTUDOXBK-UHFFFAOYSA-N
XLogP3.46
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 129271633) is N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)(CO)C2.
What is the InChIKey of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XMWCSKLTUDOXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-16-2-3-19(33-25(37)21-9-18(4-5-31-21)27(28,29)30)10-20(16)17-8-23-22(32-12-17)11-26(14-35,15-36)24-13-38-7-6-34(23)24/h2-5,8-10,12,24,35-36H,6-7,11,13-15H2,1H3,(H,33,37).
What are the key properties of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 528.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129271633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).