3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide

C30H29F3N4O3 — CID 59004331

IUPAC3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(Cc4ccn[nH]4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H29F3N4O3/c1-20-4-2-7-27(28(20)21-8-10-25(11-9-21)40-30(31,32)33)29(38)35-22-5-3-6-26(18-22)39-24-13-16-37(17-14-24)19-23-12-15-34-36-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H,34,36)(H,35,38)
InChIKeyAJMHLZSTPYBEMF-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.58
Rot. Bonds8

About 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide

3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 59004331) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID59004331
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(Cc4ccn[nH]4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H29F3N4O3/c1-20-4-2-7-27(28(20)21-8-10-25(11-9-21)40-30(31,32)33)29(38)35-22-5-3-6-26(18-22)39-24-13-16-37(17-14-24)19-23-12-15-34-36-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H,34,36)(H,35,38)
InChIKeyAJMHLZSTPYBEMF-UHFFFAOYSA-N
XLogP6.58
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(1H-pyrazol-4-yl)phenyl)-6-(4-methylpiperazine-1-carbonyl)chroman-3-carboxamide
CID 44124778
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)chroman-3,6-dicarboxamide
CID 44571470
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)-N6-methylchroman-3,6-dicarboxamide
CID 44571681
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
N-[3-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 16746139
N-(1-{[(2,6-dimethylphenyl)amino]carbonyl}cyclohexyl)-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
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US10618897, Example 89
CID 130301843
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 46948389
3-(4-ethoxy-2-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 46942703
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 156904377
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 156904396
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-5-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
CID 166087324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide (CID 59004331) is 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(OC3CCN(Cc4ccn[nH]4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is AJMHLZSTPYBEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-20-4-2-7-27(28(20)21-8-10-25(11-9-21)40-30(31,32)33)29(38)35-22-5-3-6-26(18-22)39-24-13-16-37(17-14-24)19-23-12-15-34-36-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H,34,36)(H,35,38).
What are the key properties of 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide?
3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 550.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 59004331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).