N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C27H36F3N3O4S — CID 71205455

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCOCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C27H36F3N3O4S/c1-26(2,3)23-15-33(14-20-8-6-12-36-20)25(38-23)31-24(34)21-13-18(27(28,29)30)9-10-22(21)37-16-19-7-5-11-32(19)17-35-4/h9-10,13,15,19-20H,5-8,11-12,14,16-17H2,1-4H3/b31-25+/t19-,20+/m0/s1
InChIKeyABKVNNHQOIIPAJ-CRQIGNDMSA-N
MW555.66 g/mol
LogP5.23
Rot. Bonds8

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 71205455) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
PubChem CID71205455
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCOCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C27H36F3N3O4S/c1-26(2,3)23-15-33(14-20-8-6-12-36-20)25(38-23)31-24(34)21-13-18(27(28,29)30)9-10-22(21)37-16-19-7-5-11-32(19)17-35-4/h9-10,13,15,19-20H,5-8,11-12,14,16-17H2,1-4H3/b31-25+/t19-,20+/m0/s1
InChIKeyABKVNNHQOIIPAJ-CRQIGNDMSA-N
XLogP5.23
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 71205455) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is COCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is ABKVNNHQOIIPAJ-CRQIGNDMSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-26(2,3)23-15-33(14-20-8-6-12-36-20)25(38-23)31-24(34)21-13-18(27(28,29)30)9-10-22(21)37-16-19-7-5-11-32(19)17-35-4/h9-10,13,15,19-20H,5-8,11-12,14,16-17H2,1-4H3/b31-25+/t19-,20+/m0/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 555.66 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71205455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).