N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide

C26H35F4N3O3 — CID 25261208

IUPACN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC(C)(C)F)n1C[C@H]1CCCO1
InChIInChI=1S/C26H35F4N3O3/c1-24(2,3)21-15-22(33(32(21)6)16-18-8-7-12-35-18)31-23(34)19-14-17(26(28,29)30)9-10-20(19)36-13-11-25(4,5)27/h9-10,14-15,18H,7-8,11-13,16H2,1-6H3/b31-22+/t18-/m1/s1
InChIKeyMPRJCBKOUFDKBD-DHGRQILESA-N
MW513.58 g/mol
LogP5.58
Rot. Bonds7

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

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide (PubChem CID 25261208) has the molecular formula C26H35F4N3O3 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
PubChem CID25261208
Molecular FormulaC26H35F4N3O3
Molecular Weight513.58 g/mol
Exact Mass513.26
IUPAC NameN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC(C)(C)F)n1C[C@H]1CCCO1
InChIInChI=1S/C26H35F4N3O3/c1-24(2,3)21-15-22(33(32(21)6)16-18-8-7-12-35-18)31-23(34)19-14-17(26(28,29)30)9-10-20(19)36-13-11-25(4,5)27/h9-10,14-15,18H,7-8,11-13,16H2,1-6H3/b31-22+/t18-/m1/s1
InChIKeyMPRJCBKOUFDKBD-DHGRQILESA-N
XLogP5.58
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-3-ylmethoxy)-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643030
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
CID 66643144
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643169
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833
3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66698158
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 66643266
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643186
(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
CID 68555588
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide (CID 25261208) is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC(C)(C)F)n1C[C@H]1CCCO1.
What is the InChIKey of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is MPRJCBKOUFDKBD-DHGRQILESA-N. The full InChI is InChI=1S/C26H35F4N3O3/c1-24(2,3)21-15-22(33(32(21)6)16-18-8-7-12-35-18)31-23(34)19-14-17(26(28,29)30)9-10-20(19)36-13-11-25(4,5)27/h9-10,14-15,18H,7-8,11-13,16H2,1-6H3/b31-22+/t18-/m1/s1.
What are the key properties of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 513.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25261208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).