1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

C22H24BrFN4O2 — CID 121471465

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(NC1CCC(O)CC1)N[C@H](Cc1ccc(Br)c(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H24BrFN4O2/c23-16-10-5-13(11-17(16)24)12-20(21-26-18-3-1-2-4-19(18)27-21)28-22(30)25-14-6-8-15(29)9-7-14/h1-5,10-11,14-15,20,29H,6-9,12H2,(H,26,27)(H2,25,28,30)/t14?,15?,20-/m1/s1
InChIKeyJUSUVXKOTCEKSZ-NODKNVJMSA-N
MW475.36 g/mol
LogP4.35
Rot. Bonds5

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 121471465) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID121471465
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(NC1CCC(O)CC1)N[C@H](Cc1ccc(Br)c(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H24BrFN4O2/c23-16-10-5-13(11-17(16)24)12-20(21-26-18-3-1-2-4-19(18)27-21)28-22(30)25-14-6-8-15(29)9-7-14/h1-5,10-11,14-15,20,29H,6-9,12H2,(H,26,27)(H2,25,28,30)/t14?,15?,20-/m1/s1
InChIKeyJUSUVXKOTCEKSZ-NODKNVJMSA-N
XLogP4.35
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471233
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471437
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
CID 121471237
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
CID 121471566
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
CID 121471144
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[1-(2-fluoroethyl)piperidin-4-yl]urea
CID 121471053
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471249
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471046
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 121471261
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 121471508
1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea
CID 121471235

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (CID 121471465) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is O=C(NC1CCC(O)CC1)N[C@H](Cc1ccc(Br)c(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is JUSUVXKOTCEKSZ-NODKNVJMSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c23-16-10-5-13(11-17(16)24)12-20(21-26-18-3-1-2-4-19(18)27-21)28-22(30)25-14-6-8-15(29)9-7-14/h1-5,10-11,14-15,20,29H,6-9,12H2,(H,26,27)(H2,25,28,30)/t14?,15?,20-/m1/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 475.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-3-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 121471465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).