[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid

C18H13F6N3O3 — CID 87837383

IUPAC[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)NC1Cc2ncccc2N(C(c2ccc(C(F)(F)F)cc2)C(F)(F)F)C1=O
InChIInChI=1S/C18H13F6N3O3/c19-17(20,21)10-5-3-9(4-6-10)14(18(22,23)24)27-13-2-1-7-25-11(13)8-12(15(27)28)26-16(29)30/h1-7,12,14,26H,8H2,(H,29,30)
InChIKeyNBGKKJXWMZYBAN-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.93
Rot. Bonds3

About [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid

[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 87837383) has the molecular formula C18H13F6N3O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID87837383
Molecular FormulaC18H13F6N3O3
Molecular Weight433.31 g/mol
Exact Mass433.09
IUPAC Name[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)NC1Cc2ncccc2N(C(c2ccc(C(F)(F)F)cc2)C(F)(F)F)C1=O
InChIInChI=1S/C18H13F6N3O3/c19-17(20,21)10-5-3-9(4-6-10)14(18(22,23)24)27-13-2-1-7-25-11(13)8-12(15(27)28)26-16(29)30/h1-7,12,14,26H,8H2,(H,29,30)
InChIKeyNBGKKJXWMZYBAN-UHFFFAOYSA-N
XLogP3.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid (CID 87837383) is [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid is O=C(O)NC1Cc2ncccc2N(C(c2ccc(C(F)(F)F)cc2)C(F)(F)F)C1=O.
What is the InChIKey of [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is NBGKKJXWMZYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O3/c19-17(20,21)10-5-3-9(4-6-10)14(18(22,23)24)27-13-2-1-7-25-11(13)8-12(15(27)28)26-16(29)30/h1-7,12,14,26H,8H2,(H,29,30).
What are the key properties of [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
[2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 433.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 87837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).