5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C27H31F6N7O2 — CID 129287331

IUPAC5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1NC(c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1N1NN=NC1O
InChIInChI=1S/C27H31F6N7O2/c28-26(29,30)11-5-1-2-6-12-39-16-20(15-34-39)25(27(31,32)33)14-21(19-10-9-17-7-3-4-8-18(17)13-19)22(23(41)35-25)40-24(42)36-37-38-40/h9-10,13,15-16,24,42H,1-8,11-12,14H2,(H,35,41)(H,36,38)
InChIKeyXZUIDDVOKLPNRB-UHFFFAOYSA-N
MW599.58 g/mol
LogP5.43
Rot. Bonds9

About 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 129287331) has the molecular formula C27H31F6N7O2 and a molecular weight of 599.58 g/mol. Its IUPAC name is 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID129287331
Molecular FormulaC27H31F6N7O2
Molecular Weight599.58 g/mol
Exact Mass599.24
IUPAC Name5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1NC(c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1N1NN=NC1O
InChIInChI=1S/C27H31F6N7O2/c28-26(29,30)11-5-1-2-6-12-39-16-20(15-34-39)25(27(31,32)33)14-21(19-10-9-17-7-3-4-8-18(17)13-19)22(23(41)35-25)40-24(42)36-37-38-40/h9-10,13,15-16,24,42H,1-8,11-12,14H2,(H,35,41)(H,36,38)
InChIKeyXZUIDDVOKLPNRB-UHFFFAOYSA-N
XLogP5.43
TPSA107.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 129287331) is 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1NC(c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1N1NN=NC1O.
What is the InChIKey of 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is XZUIDDVOKLPNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N7O2/c28-26(29,30)11-5-1-2-6-12-39-16-20(15-34-39)25(27(31,32)33)14-21(19-10-9-17-7-3-4-8-18(17)13-19)22(23(41)35-25)40-24(42)36-37-38-40/h9-10,13,15-16,24,42H,1-8,11-12,14H2,(H,35,41)(H,36,38).
What are the key properties of 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 599.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 129287331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).