1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea

C20H19Cl2FN4O2 — CID 70921230

IUPAC1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(F)cc2n1C1CCC(O)CC1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-7-2-12(10-16(15)22)24-20(29)26-19-25-17-8-1-11(23)9-18(17)27(19)13-3-5-14(28)6-4-13/h1-2,7-10,13-14,28H,3-6H2,(H2,24,25,26,29)
InChIKeyHAOMTBLVRLDJAX-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.60
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea

1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea (PubChem CID 70921230) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea
PubChem CID70921230
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(F)cc2n1C1CCC(O)CC1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-7-2-12(10-16(15)22)24-20(29)26-19-25-17-8-1-11(23)9-18(17)27(19)13-3-5-14(28)6-4-13/h1-2,7-10,13-14,28H,3-6H2,(H2,24,25,26,29)
InChIKeyHAOMTBLVRLDJAX-UHFFFAOYSA-N
XLogP5.60
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea (CID 70921230) is 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(F)cc2n1C1CCC(O)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea?
The InChIKey is HAOMTBLVRLDJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c21-15-7-2-12(10-16(15)22)24-20(29)26-19-25-17-8-1-11(23)9-18(17)27(19)13-3-5-14(28)6-4-13/h1-2,7-10,13-14,28H,3-6H2,(H2,24,25,26,29).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea has a molecular weight of 437.30 g/mol, XLogP of 5.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[6-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]urea is sourced from PubChem (CID 70921230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).