2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide

C25H32F3N3O4 — CID 67233233

IUPAC2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O
InChIInChI=1S/C25H32F3N3O4/c1-15-20(24(4)9-10-24)30-31(13-17-6-5-11-34-17)21(15)29-22(32)18-12-16(25(26,27)28)7-8-19(18)35-14-23(2,3)33/h7-8,12,17,33H,5-6,9-11,13-14H2,1-4H3,(H,29,32)/t17-/m1/s1
InChIKeyIEGKFDFDOKYGCX-QGZVFWFLSA-N
MW495.54 g/mol
LogP4.84
Rot. Bonds8

About 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide

2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide (PubChem CID 67233233) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
PubChem CID67233233
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O
InChIInChI=1S/C25H32F3N3O4/c1-15-20(24(4)9-10-24)30-31(13-17-6-5-11-34-17)21(15)29-22(32)18-12-16(25(26,27)28)7-8-19(18)35-14-23(2,3)33/h7-8,12,17,33H,5-6,9-11,13-14H2,1-4H3,(H,29,32)/t17-/m1/s1
InChIKeyIEGKFDFDOKYGCX-QGZVFWFLSA-N
XLogP4.84
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide (CID 67233233) is 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide is Cc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O.
What is the InChIKey of 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is IEGKFDFDOKYGCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-15-20(24(4)9-10-24)30-31(13-17-6-5-11-34-17)21(15)29-22(32)18-12-16(25(26,27)28)7-8-19(18)35-14-23(2,3)33/h7-8,12,17,33H,5-6,9-11,13-14H2,1-4H3,(H,29,32)/t17-/m1/s1.
What are the key properties of 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 495.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67233233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).