4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C34H33F4N5O4 — CID 137281606

IUPAC4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(-c3nnn(Cc4ccc(OC)cc4)c3CCCC(C)(O)c3ccc(C(F)(F)F)cc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C34H33F4N5O4/c1-33(45,26-15-10-23(18-27(26)35)34(36,37)38)16-4-5-29-32(41-42-43(29)20-22-8-13-25(47-3)14-9-22)28-19-31(44)40-30(39-28)17-21-6-11-24(46-2)12-7-21/h6-15,18-19,45H,4-5,16-17,20H2,1-3H3,(H,39,40,44)
InChIKeySBBHFZTUCBSVPJ-UHFFFAOYSA-N
MW651.66 g/mol
LogP6.07
Rot. Bonds12

About 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 137281606) has the molecular formula C34H33F4N5O4 and a molecular weight of 651.66 g/mol. Its IUPAC name is 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID137281606
Molecular FormulaC34H33F4N5O4
Molecular Weight651.66 g/mol
Exact Mass651.25
IUPAC Name4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(-c3nnn(Cc4ccc(OC)cc4)c3CCCC(C)(O)c3ccc(C(F)(F)F)cc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C34H33F4N5O4/c1-33(45,26-15-10-23(18-27(26)35)34(36,37)38)16-4-5-29-32(41-42-43(29)20-22-8-13-25(47-3)14-9-22)28-19-31(44)40-30(39-28)17-21-6-11-24(46-2)12-7-21/h6-15,18-19,45H,4-5,16-17,20H2,1-3H3,(H,39,40,44)
InChIKeySBBHFZTUCBSVPJ-UHFFFAOYSA-N
XLogP6.07
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029182
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834413
2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691964
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one
CID 172817814
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 137281606) is 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(-c3nnn(Cc4ccc(OC)cc4)c3CCCC(C)(O)c3ccc(C(F)(F)F)cc3F)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SBBHFZTUCBSVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O4/c1-33(45,26-15-10-23(18-27(26)35)34(36,37)38)16-4-5-29-32(41-42-43(29)20-22-8-13-25(47-3)14-9-22)28-19-31(44)40-30(39-28)17-21-6-11-24(46-2)12-7-21/h6-15,18-19,45H,4-5,16-17,20H2,1-3H3,(H,39,40,44).
What are the key properties of 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 651.66 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137281606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).