N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide

C27H38F3N3O4 — CID 66643136

IUPACN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H](O)C(C)(C)C)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C27H38F3N3O4/c1-25(2,3)14-18-13-23(33(32-18)15-19-8-7-11-36-19)31-24(35)20-12-17(27(28,29)30)9-10-21(20)37-16-22(34)26(4,5)6/h9-10,12-13,19,22,34H,7-8,11,14-16H2,1-6H3,(H,31,35)/t19-,22-/m1/s1
InChIKeyYYBAJURWKHJXAG-DENIHFKCSA-N
MW525.61 g/mol
LogP5.71
Rot. Bonds8

About N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide

N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643136) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide
PubChem CID66643136
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC NameN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H](O)C(C)(C)C)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C27H38F3N3O4/c1-25(2,3)14-18-13-23(33(32-18)15-19-8-7-11-36-19)31-24(35)20-12-17(27(28,29)30)9-10-21(20)37-16-22(34)26(4,5)6/h9-10,12-13,19,22,34H,7-8,11,14-16H2,1-6H3,(H,31,35)/t19-,22-/m1/s1
InChIKeyYYBAJURWKHJXAG-DENIHFKCSA-N
XLogP5.71
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide is CC(C)(C)Cc1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H](O)C(C)(C)C)n(C[C@H]2CCCO2)n1.
What is the InChIKey of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is YYBAJURWKHJXAG-DENIHFKCSA-N. The full InChI is InChI=1S/C27H38F3N3O4/c1-25(2,3)14-18-13-23(33(32-18)15-19-8-7-11-36-19)31-24(35)20-12-17(27(28,29)30)9-10-21(20)37-16-22(34)26(4,5)6/h9-10,12-13,19,22,34H,7-8,11,14-16H2,1-6H3,(H,31,35)/t19-,22-/m1/s1.
What are the key properties of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide?
N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 525.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).