2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C25H24F5N3O3 — CID 93155434

IUPAC2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(F)cc2F)n1
InChIInChI=1S/C25H24F5N3O3/c26-19-7-6-17(21(27)10-19)13-33(12-16-3-1-4-18(9-16)25(28,29)30)14-23-32-22(15-36-23)24(34)31-11-20-5-2-8-35-20/h1,3-4,6-7,9-10,15,20H,2,5,8,11-14H2,(H,31,34)/t20-/m0/s1
InChIKeyTWECAXWXZXIAPW-FQEVSTJZSA-N
MW509.48 g/mol
LogP5.08
Rot. Bonds9

About 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93155434) has the molecular formula C25H24F5N3O3 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93155434
Molecular FormulaC25H24F5N3O3
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(F)cc2F)n1
InChIInChI=1S/C25H24F5N3O3/c26-19-7-6-17(21(27)10-19)13-33(12-16-3-1-4-18(9-16)25(28,29)30)14-23-32-22(15-36-23)24(34)31-11-20-5-2-8-35-20/h1,3-4,6-7,9-10,15,20H,2,5,8,11-14H2,(H,31,34)/t20-/m0/s1
InChIKeyTWECAXWXZXIAPW-FQEVSTJZSA-N
XLogP5.08
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[furan-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42831940
2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000234
2-[[benzyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002434
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156261
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[(2-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833757
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156251
N-[[(2S)-oxan-2-yl]methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42154892
N-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 45171870

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 93155434) is 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is O=C(NC[C@@H]1CCCO1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(F)cc2F)n1.
What is the InChIKey of 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is TWECAXWXZXIAPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24F5N3O3/c26-19-7-6-17(21(27)10-19)13-33(12-16-3-1-4-18(9-16)25(28,29)30)14-23-32-22(15-36-23)24(34)31-11-20-5-2-8-35-20/h1,3-4,6-7,9-10,15,20H,2,5,8,11-14H2,(H,31,34)/t20-/m0/s1.
What are the key properties of 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93155434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).