2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

C28H25ClF3N3O2 — CID 98401339

IUPAC2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](NC(=O)c1coc(CN(Cc2cccc(Cl)c2)Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H25ClF3N3O2/c1-19(22-9-3-2-4-10-22)33-27(36)25-18-37-26(34-25)17-35(16-21-8-6-12-24(29)14-21)15-20-7-5-11-23(13-20)28(30,31)32/h2-14,18-19H,15-17H2,1H3,(H,33,36)/t19-/m0/s1
InChIKeyGOZWGUHPESTARG-IBGZPJMESA-N
MW527.97 g/mol
LogP7.04
Rot. Bonds9

About 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98401339) has the molecular formula C28H25ClF3N3O2 and a molecular weight of 527.97 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
PubChem CID98401339
Molecular FormulaC28H25ClF3N3O2
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC Name2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](NC(=O)c1coc(CN(Cc2cccc(Cl)c2)Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H25ClF3N3O2/c1-19(22-9-3-2-4-10-22)33-27(36)25-18-37-26(34-25)17-35(16-21-8-6-12-24(29)14-21)15-20-7-5-11-23(13-20)28(30,31)32/h2-14,18-19H,15-17H2,1H3,(H,33,36)/t19-/m0/s1
InChIKeyGOZWGUHPESTARG-IBGZPJMESA-N
XLogP7.04
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[(3-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156924
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98436168
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (CID 98401339) is 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is C[C@H](NC(=O)c1coc(CN(Cc2cccc(Cl)c2)Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GOZWGUHPESTARG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c1-19(22-9-3-2-4-10-22)33-27(36)25-18-37-26(34-25)17-35(16-21-8-6-12-24(29)14-21)15-20-7-5-11-23(13-20)28(30,31)32/h2-14,18-19H,15-17H2,1H3,(H,33,36)/t19-/m0/s1.
What are the key properties of 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.97 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98401339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).