N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C28H29F3N4O3 — CID 129272291

IUPACN-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](C(C)(C)O)C2
InChIInChI=1S/C28H29F3N4O3/c1-16-21(11-20(14-32-16)34-26(36)17-5-4-6-19(9-17)28(29,30)31)18-10-24-23(33-13-18)12-22(27(2,3)37)25-15-38-8-7-35(24)25/h4-6,9-11,13-14,22,25,37H,7-8,12,15H2,1-3H3,(H,34,36)/t22-,25+/m0/s1
InChIKeyKYXSQZRLZLEXFJ-WIOPSUGQSA-N
MW526.56 g/mol
LogP4.87
Rot. Bonds4

About N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 129272291) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID129272291
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC NameN-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](C(C)(C)O)C2
InChIInChI=1S/C28H29F3N4O3/c1-16-21(11-20(14-32-16)34-26(36)17-5-4-6-19(9-17)28(29,30)31)18-10-24-23(33-13-18)12-22(27(2,3)37)25-15-38-8-7-35(24)25/h4-6,9-11,13-14,22,25,37H,7-8,12,15H2,1-3H3,(H,34,36)/t22-,25+/m0/s1
InChIKeyKYXSQZRLZLEXFJ-WIOPSUGQSA-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-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 129272291) is N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(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-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KYXSQZRLZLEXFJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-16-21(11-20(14-32-16)34-26(36)17-5-4-6-19(9-17)28(29,30)31)18-10-24-23(33-13-18)12-22(27(2,3)37)25-15-38-8-7-35(24)25/h4-6,9-11,13-14,22,25,37H,7-8,12,15H2,1-3H3,(H,34,36)/t22-,25+/m0/s1.
What are the key properties of N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide 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-[5-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129272291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).