2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H21F4N3O4 — CID 176996364

IUPAC2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1cc([C@@H]2C[C@](C)(C(F)(F)F)OC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc1F
InChIInChI=1S/C23H21F4N3O4/c1-22(23(25,26)27)9-12(11-3-4-14(24)18(7-11)33-2)13(10-34-22)16-8-17(31)19-15(30-16)5-6-29-20(19)21(28)32/h3-8,12-13H,9-10H2,1-2H3,(H2,28,32)(H,30,31)/t12-,13+,22+/m0/s1
InChIKeyPJNFIBNVPNKIFJ-UAGWRWDDSA-N
MW479.43 g/mol
LogP3.78
Rot. Bonds4

About 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 176996364) has the molecular formula C23H21F4N3O4 and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID176996364
Molecular FormulaC23H21F4N3O4
Molecular Weight479.43 g/mol
Exact Mass479.15
IUPAC Name2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1cc([C@@H]2C[C@](C)(C(F)(F)F)OC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc1F
InChIInChI=1S/C23H21F4N3O4/c1-22(23(25,26)27)9-12(11-3-4-14(24)18(7-11)33-2)13(10-34-22)16-8-17(31)19-15(30-16)5-6-29-20(19)21(28)32/h3-8,12-13H,9-10H2,1-2H3,(H2,28,32)(H,30,31)/t12-,13+,22+/m0/s1
InChIKeyPJNFIBNVPNKIFJ-UAGWRWDDSA-N
XLogP3.78
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 176996364) is 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1cc([C@@H]2C[C@](C)(C(F)(F)F)OC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc1F.
What is the InChIKey of 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is PJNFIBNVPNKIFJ-UAGWRWDDSA-N. The full InChI is InChI=1S/C23H21F4N3O4/c1-22(23(25,26)27)9-12(11-3-4-14(24)18(7-11)33-2)13(10-34-22)16-8-17(31)19-15(30-16)5-6-29-20(19)21(28)32/h3-8,12-13H,9-10H2,1-2H3,(H2,28,32)(H,30,31)/t12-,13+,22+/m0/s1.
What are the key properties of 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 176996364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).