2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol

C23H24F3N5O2 — CID 170537495

IUPAC2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILES[H]/N=c1\oc(C)c(C)n1Cc1cccc2[nH]c(NC(C)(CO)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H24F3N5O2/c1-13-14(2)33-20(27)31(13)11-15-6-4-9-18-19(15)29-21(28-18)30-22(3,12-32)16-7-5-8-17(10-16)23(24,25)26/h4-10,27,32H,11-12H2,1-3H3,(H2,28,29,30)/b27-20-
InChIKeyUVADFSGDXZYMGU-OOAXWGSJSA-N
MW459.47 g/mol
LogP4.44
Rot. Bonds6

About 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol

2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 170537495) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID170537495
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILES[H]/N=c1\oc(C)c(C)n1Cc1cccc2[nH]c(NC(C)(CO)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H24F3N5O2/c1-13-14(2)33-20(27)31(13)11-15-6-4-9-18-19(15)29-21(28-18)30-22(3,12-32)16-7-5-8-17(10-16)23(24,25)26/h4-10,27,32H,11-12H2,1-3H3,(H2,28,29,30)/b27-20-
InChIKeyUVADFSGDXZYMGU-OOAXWGSJSA-N
XLogP4.44
TPSA102.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537572
2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
CID 170537511
5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
CID 175520857
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
CID 174058314
N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
CID 170537574
3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
CID 169080843
[2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 169080889
2-(ethylamino)-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 61050689
[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537521
[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 175520827
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366067

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 170537495) is 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol is [H]/N=c1\oc(C)c(C)n1Cc1cccc2[nH]c(NC(C)(CO)c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is UVADFSGDXZYMGU-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-13-14(2)33-20(27)31(13)11-15-6-4-9-18-19(15)29-21(28-18)30-22(3,12-32)16-7-5-8-17(10-16)23(24,25)26/h4-10,27,32H,11-12H2,1-3H3,(H2,28,29,30)/b27-20-.
What are the key properties of 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol?
2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 459.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 170537495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).