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

C25H34F3N3O4 — CID 162669417

IUPACN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C25H34F3N3O4/c1-23(2,3)20-13-21(31(29-20)14-17-8-7-11-34-17)30(6)22(32)18-12-16(25(26,27)28)9-10-19(18)35-15-24(4,5)33/h9-10,12-13,17,33H,7-8,11,14-15H2,1-6H3/t17-/m1/s1
InChIKeyJOXRWIFGHXGCBH-QGZVFWFLSA-N
MW497.56 g/mol
LogP4.80
Rot. Bonds7

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

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 162669417) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID162669417
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C25H34F3N3O4/c1-23(2,3)20-13-21(31(29-20)14-17-8-7-11-34-17)30(6)22(32)18-12-16(25(26,27)28)9-10-19(18)35-15-24(4,5)33/h9-10,12-13,17,33H,7-8,11,14-15H2,1-6H3/t17-/m1/s1
InChIKeyJOXRWIFGHXGCBH-QGZVFWFLSA-N
XLogP4.80
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one
CID 154970330
(2S)-20-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,17-trimethyl-11-oxa-3,17,21,23,24-pentazatetracyclo[20.2.1.05,10.018,23]pentacosa-1(24),5(10),6,8,18,20,22(25)-heptaen-4-one
CID 156016379
(2S)-18-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,15-trimethyl-11-oxa-3,15,19,21,22-pentazatetracyclo[18.2.1.05,10.016,21]tricosa-1(22),5(10),6,8,16,18,20(23)-heptaen-4-one
CID 156019854
[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate
CID 162657935
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 162652636
1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162670336
N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide
CID 66643136
N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide
CID 66643137
N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643187
n-(3-Tert-butyl-1-((tetrahydro-2h-pyran-2-yl)methyl)-1h-pyrazol-5-yl)-2-methoxy-5-(trifluoromethyl)benzamide
CID 66698366
2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
CID 67233149
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

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide (CID 162669417) is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)ccc1OCC(C)(C)O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is JOXRWIFGHXGCBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-23(2,3)20-13-21(31(29-20)14-17-8-7-11-34-17)30(6)22(32)18-12-16(25(26,27)28)9-10-19(18)35-15-24(4,5)33/h9-10,12-13,17,33H,7-8,11,14-15H2,1-6H3/t17-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162669417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).