N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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

C27H27F3N4O4 — CID 129271730

IUPACN-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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]1C[C@H]2OCCO
InChIInChI=1S/C27H27F3N4O4/c1-16-22(11-20(14-31-16)33-26(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23-25(32-13-18)24(38-8-6-35)12-21-15-37-7-5-34(21)23/h2-4,9-11,13-14,21,24,35H,5-8,12,15H2,1H3,(H,33,36)/t21-,24-/m1/s1
InChIKeyHNYYOAYVRRGJFO-ZJSXRUAMSA-N
MW528.53 g/mol
LogP4.38
Rot. Bonds6

About N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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 129271730) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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 CID129271730
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC NameN-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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]1C[C@H]2OCCO
InChIInChI=1S/C27H27F3N4O4/c1-16-22(11-20(14-31-16)33-26(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23-25(32-13-18)24(38-8-6-35)12-21-15-37-7-5-34(21)23/h2-4,9-11,13-14,21,24,35H,5-8,12,15H2,1H3,(H,33,36)/t21-,24-/m1/s1
InChIKeyHNYYOAYVRRGJFO-ZJSXRUAMSA-N
XLogP4.38
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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 129271730) is N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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]1C[C@H]2OCCO.
What is the InChIKey of N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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 HNYYOAYVRRGJFO-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-16-22(11-20(14-31-16)33-26(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23-25(32-13-18)24(38-8-6-35)12-21-15-37-7-5-34(21)23/h2-4,9-11,13-14,21,24,35H,5-8,12,15H2,1H3,(H,33,36)/t21-,24-/m1/s1.
What are the key properties of N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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-[(4aR,6R)-6-(2-hydroxyethoxy)-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 528.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aR,6R)-6-(2-hydroxyethoxy)-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 129271730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).