5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

C28H31F3N4O5 — CID 118189645

IUPAC5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESCC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37)
InChIKeyFWIQDVUHFRTUEP-UHFFFAOYSA-N
MW560.57 g/mol
LogP3.93
Rot. Bonds9

About 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (PubChem CID 118189645) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
PubChem CID118189645
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Name5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESCC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37)
InChIKeyFWIQDVUHFRTUEP-UHFFFAOYSA-N
XLogP3.93
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119708
(3S)-N-(1-cyanocyclopropyl)-19-(1-methylpyrazol-4-yl)-5-oxo-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 137635205
4-[2-carbamoyl-4-(1-methylpyrazol-4-yl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 145970062
2-[4-ethoxy-3-[5-fluoro-2-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648979
2-{1-[(3R,6R)-6-Methy-1-{[2-(2,2,2-trifluoroethoxy)phenyl]carbonyl} piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314186
2-{1-[(3R,6R)-1-{[2-(Difluoromethoxy)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314187
2-{1-[(3R,6R)-6-Methyl-1-{[2-(trifluoromethoxy)phenyl]carbonyl} piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344813

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (CID 118189645) is 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is CC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1.
What is the InChIKey of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The InChIKey is FWIQDVUHFRTUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37).
What are the key properties of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide has a molecular weight of 560.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 118189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).