6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C26H23F4N5O2 — CID 137179204

IUPAC6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc(OCCCC(F)(F)F)cc2F)cc(-c2ccc3c(c2)CCCC3)c1-c1nn[nH]n1
InChIInChI=1S/C26H23F4N5O2/c27-21-13-18(37-11-3-10-26(28,29)30)8-9-19(21)22-14-20(23(25(36)31-22)24-32-34-35-33-24)17-7-6-15-4-1-2-5-16(15)12-17/h6-9,12-14H,1-5,10-11H2,(H,31,36)(H,32,33,34,35)
InChIKeyHNSLSZGOBJYGPM-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.63
Rot. Bonds7

About 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179204) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179204
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc(OCCCC(F)(F)F)cc2F)cc(-c2ccc3c(c2)CCCC3)c1-c1nn[nH]n1
InChIInChI=1S/C26H23F4N5O2/c27-21-13-18(37-11-3-10-26(28,29)30)8-9-19(21)22-14-20(23(25(36)31-22)24-32-34-35-33-24)17-7-6-15-4-1-2-5-16(15)12-17/h6-9,12-14H,1-5,10-11H2,(H,31,36)(H,32,33,34,35)
InChIKeyHNSLSZGOBJYGPM-UHFFFAOYSA-N
XLogP5.63
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179204) is 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is O=c1[nH]c(-c2ccc(OCCCC(F)(F)F)cc2F)cc(-c2ccc3c(c2)CCCC3)c1-c1nn[nH]n1.
What is the InChIKey of 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is HNSLSZGOBJYGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c27-21-13-18(37-11-3-10-26(28,29)30)8-9-19(21)22-14-20(23(25(36)31-22)24-32-34-35-33-24)17-7-6-15-4-1-2-5-16(15)12-17/h6-9,12-14H,1-5,10-11H2,(H,31,36)(H,32,33,34,35).
What are the key properties of 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 513.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).