1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea

C20H22F3N5O — CID 174058314

IUPAC1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
SMILESCNC(=O)NCc1cccc2[nH]c(NC(C)(C)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H22F3N5O/c1-19(2,13-7-5-8-14(10-13)20(21,22)23)28-17-26-15-9-4-6-12(16(15)27-17)11-25-18(29)24-3/h4-10H,11H2,1-3H3,(H2,24,25,29)(H2,26,27,28)
InChIKeyTYNPWZFXIWRIEC-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.36
Rot. Bonds5

About 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea

1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea (PubChem CID 174058314) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
PubChem CID174058314
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
SMILESCNC(=O)NCc1cccc2[nH]c(NC(C)(C)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H22F3N5O/c1-19(2,13-7-5-8-14(10-13)20(21,22)23)28-17-26-15-9-4-6-12(16(15)27-17)11-25-18(29)24-3/h4-10H,11H2,1-3H3,(H2,24,25,29)(H2,26,27,28)
InChIKeyTYNPWZFXIWRIEC-UHFFFAOYSA-N
XLogP4.36
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea (CID 174058314) is 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea is CNC(=O)NCc1cccc2[nH]c(NC(C)(C)c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea?
The InChIKey is TYNPWZFXIWRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-19(2,13-7-5-8-14(10-13)20(21,22)23)28-17-26-15-9-4-6-12(16(15)27-17)11-25-18(29)24-3/h4-10H,11H2,1-3H3,(H2,24,25,29)(H2,26,27,28).
What are the key properties of 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea?
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea has a molecular weight of 405.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea is sourced from PubChem (CID 174058314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).