(2S)-5-(5-oxo-1H-tetrazol-4-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

C27H29F6N7O2 — CID 136970069

IUPAC(2S)-5-(5-oxo-1H-tetrazol-4-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=C1N[C@@](c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1n1nn[nH]c1=O
InChIInChI=1S/C27H29F6N7O2/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/h9-10,13,15-16H,1-8,11-12,14H2,(H,35,41)(H,36,38,42)/t25-/m0/s1
InChIKeyFCGICIUXXYBWOA-VWLOTQADSA-N
MW597.56 g/mol
LogP4.90
Rot. Bonds9

About (2S)-5-(5-oxo-1H-tetrazol-4-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

(2S)-5-(5-oxo-1H-tetrazol-4-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 136970069) has the molecular formula C27H29F6N7O2 and a molecular weight of 597.56 g/mol. Its IUPAC name is (2S)-5-(5-oxo-1H-tetrazol-4-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 Name(2S)-5-(5-oxo-1H-tetrazol-4-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 CID136970069
Molecular FormulaC27H29F6N7O2
Molecular Weight597.56 g/mol
Exact Mass597.23
IUPAC Name(2S)-5-(5-oxo-1H-tetrazol-4-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=C1N[C@@](c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1n1nn[nH]c1=O
InChIInChI=1S/C27H29F6N7O2/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/h9-10,13,15-16H,1-8,11-12,14H2,(H,35,41)(H,36,38,42)/t25-/m0/s1
InChIKeyFCGICIUXXYBWOA-VWLOTQADSA-N
XLogP4.90
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-(5-oxo-1H-tetrazol-4-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 (2S)-5-(5-oxo-1H-tetrazol-4-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 (2S)-5-(5-oxo-1H-tetrazol-4-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 136970069) is (2S)-5-(5-oxo-1H-tetrazol-4-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 (2S)-5-(5-oxo-1H-tetrazol-4-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 (2S)-5-(5-oxo-1H-tetrazol-4-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=C1N[C@@](c2cnn(CCCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc3c(c2)CCCC3)=C1n1nn[nH]c1=O.
What is the InChIKey of (2S)-5-(5-oxo-1H-tetrazol-4-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 FCGICIUXXYBWOA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29F6N7O2/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/h9-10,13,15-16H,1-8,11-12,14H2,(H,35,41)(H,36,38,42)/t25-/m0/s1.
What are the key properties of (2S)-5-(5-oxo-1H-tetrazol-4-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?
(2S)-5-(5-oxo-1H-tetrazol-4-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 597.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(5-oxo-1H-tetrazol-4-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 136970069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).