(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one

C24H23F6N7O — CID 118362581

IUPAC(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(C3CC3)n2)=C1c1nn[nH]n1
InChIInChI=1S/C24H23F6N7O/c25-23(26,27)11-2-1-3-14-4-6-15(7-5-14)22(24(28,29)30)13-17(18-10-12-37(34-18)16-8-9-16)19(21(38)31-22)20-32-35-36-33-20/h4-7,10,12,16H,1-3,8-9,11,13H2,(H,31,38)(H,32,33,35,36)/t22-/m0/s1
InChIKeyLWPBGHUCPITDAR-QFIPXVFZSA-N
MW539.48 g/mol
LogP4.89
Rot. Bonds8

About (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one

(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (PubChem CID 118362581) has the molecular formula C24H23F6N7O and a molecular weight of 539.48 g/mol. Its IUPAC name is (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
PubChem CID118362581
Molecular FormulaC24H23F6N7O
Molecular Weight539.48 g/mol
Exact Mass539.19
IUPAC Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(C3CC3)n2)=C1c1nn[nH]n1
InChIInChI=1S/C24H23F6N7O/c25-23(26,27)11-2-1-3-14-4-6-15(7-5-14)22(24(28,29)30)13-17(18-10-12-37(34-18)16-8-9-16)19(21(38)31-22)20-32-35-36-33-20/h4-7,10,12,16H,1-3,8-9,11,13H2,(H,31,38)(H,32,33,35,36)/t22-/m0/s1
InChIKeyLWPBGHUCPITDAR-QFIPXVFZSA-N
XLogP4.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (CID 118362581) is (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(C3CC3)n2)=C1c1nn[nH]n1.
What is the InChIKey of (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The InChIKey is LWPBGHUCPITDAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F6N7O/c25-23(26,27)11-2-1-3-14-4-6-15(7-5-14)22(24(28,29)30)13-17(18-10-12-37(34-18)16-8-9-16)19(21(38)31-22)20-32-35-36-33-20/h4-7,10,12,16H,1-3,8-9,11,13H2,(H,31,38)(H,32,33,35,36)/t22-/m0/s1.
What are the key properties of (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one has a molecular weight of 539.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is sourced from PubChem (CID 118362581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).