4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide

C30H29F3N4O3 — CID 157066099

IUPAC4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1
InChIInChI=1S/C30H29F3N4O3/c1-18-13-24(30(31,32)33)9-10-28(18)40-17-21-5-7-23(8-6-21)27(38)15-25-19(2)36-37(20(25)3)16-22-11-12-35-26(14-22)29(39)34-4/h5-14H,15-17H2,1-4H3,(H,34,39)
InChIKeyBDBSIJSZINXPKR-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.63
Rot. Bonds9

About 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 157066099) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID157066099
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1
InChIInChI=1S/C30H29F3N4O3/c1-18-13-24(30(31,32)33)9-10-28(18)40-17-21-5-7-23(8-6-21)27(38)15-25-19(2)36-37(20(25)3)16-22-11-12-35-26(14-22)29(39)34-4/h5-14H,15-17H2,1-4H3,(H,34,39)
InChIKeyBDBSIJSZINXPKR-UHFFFAOYSA-N
XLogP5.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-(Benzyloxy)phenyl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 9560074
2-methyl-2-(2-methyl-4-((1-methyl-5-(4-(pyridin-4-yl)phenyl)-1H-pyrazole-3-carboxamido)methyl)phenoxy)propanoic acid
CID 11283113
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 44448445
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 44448486
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide
CID 44448488
N-{3-(2-Methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833077
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
2-[(4-fluorophenyl)methoxy]-5-(1H-pyrazol-4-yl)-N-pyridin-3-ylbenzamide
CID 67108013
5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
2,5-dimethyl-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188591
N-(1-{[(3-pyridinylmethyl)amino]carbonyl}-2-{5-[3-(trifluoromethyl)phenyl]-2-furyl}vinyl)benzamide
CID 5736250

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide (CID 157066099) is 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1.
What is the InChIKey of 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is BDBSIJSZINXPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-18-13-24(30(31,32)33)9-10-28(18)40-17-21-5-7-23(8-6-21)27(38)15-25-19(2)36-37(20(25)3)16-22-11-12-35-26(14-22)29(39)34-4/h5-14H,15-17H2,1-4H3,(H,34,39).
What are the key properties of 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-4-[2-[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-oxoethyl]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 157066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).