7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol

C20H23F3N4O — CID 123531103

IUPAC7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
SMILESOC(C=Cc1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h7-10,12-13,17,28H,1-6,11H2,(H,24,27)
InChIKeyRETWBONTUMTVSI-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.04
Rot. Bonds7

About 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol

7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol (PubChem CID 123531103) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol.

Molecular Properties

Compound Name7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
PubChem CID123531103
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
SMILESOC(C=Cc1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h7-10,12-13,17,28H,1-6,11H2,(H,24,27)
InChIKeyRETWBONTUMTVSI-UHFFFAOYSA-N
XLogP4.04
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 11485411
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 161220409
CID 157215227
CID 157215227
7-(9,9-difluoro-5-methylidenenonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473684
7-[5-methylidene-8-(2,2,2-trifluoroethoxy)octyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473699
7-(8,8-difluoro-6-methylideneoctyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473822
(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
CID 157113050
7-[(E)-7-pyrimidin-5-ylhept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 142134028
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
7-[(E)-7-(6-methylquinolin-3-yl)-5-nitrosohept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 166895330
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 175520446

Frequently Asked Questions

What is the IUPAC name of 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The IUPAC name of 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol (CID 123531103) is 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol.
What is the SMILES notation for 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The canonical SMILES for 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol is OC(C=Cc1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The InChIKey is RETWBONTUMTVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h7-10,12-13,17,28H,1-6,11H2,(H,24,27).
What are the key properties of 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol has a molecular weight of 392.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol is sourced from PubChem (CID 123531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).