1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea

C16H10F6N4O — CID 166873254

IUPAC1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H10F6N4O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-14(27)26-13-24-11-3-1-2-4-12(11)25-13/h1-7H,(H3,23,24,25,26,27)
InChIKeyMSPTWANIJSXFJY-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.24
Rot. Bonds2

About 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 166873254) has the molecular formula C16H10F6N4O and a molecular weight of 388.27 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID166873254
Molecular FormulaC16H10F6N4O
Molecular Weight388.27 g/mol
Exact Mass388.08
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H10F6N4O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-14(27)26-13-24-11-3-1-2-4-12(11)25-13/h1-7H,(H3,23,24,25,26,27)
InChIKeyMSPTWANIJSXFJY-UHFFFAOYSA-N
XLogP5.24
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-benzimidazol-2-yl)-3-(3,5-dichlorophenyl)urea
CID 107653951
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2906148
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea
CID 171803128
2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 130366252
1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3319514
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4653741
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
N-(1H-benzimidazol-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 55213553

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 166873254) is 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is MSPTWANIJSXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-14(27)26-13-24-11-3-1-2-4-12(11)25-13/h1-7H,(H3,23,24,25,26,27).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 388.27 g/mol, XLogP of 5.24, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166873254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).