1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

C23H26F2N4O3 — CID 121471437

IUPAC1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCC(O)CC2)c2nc3ccc(F)cc3[nH]2)cc1F
InChIInChI=1S/C23H26F2N4O3/c1-32-21-9-2-13(10-17(21)25)11-20(22-27-18-8-3-14(24)12-19(18)28-22)29-23(31)26-15-4-6-16(30)7-5-15/h2-3,8-10,12,15-16,20,30H,4-7,11H2,1H3,(H,27,28)(H2,26,29,31)/t15?,16?,20-/m1/s1
InChIKeyBASPZQLCAAIQDM-ALLBUHFWSA-N
MW444.48 g/mol
LogP3.74
Rot. Bonds6

About 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea

1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 121471437) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID121471437
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCC(O)CC2)c2nc3ccc(F)cc3[nH]2)cc1F
InChIInChI=1S/C23H26F2N4O3/c1-32-21-9-2-13(10-17(21)25)11-20(22-27-18-8-3-14(24)12-19(18)28-22)29-23(31)26-15-4-6-16(30)7-5-15/h2-3,8-10,12,15-16,20,30H,4-7,11H2,1H3,(H,27,28)(H2,26,29,31)/t15?,16?,20-/m1/s1
InChIKeyBASPZQLCAAIQDM-ALLBUHFWSA-N
XLogP3.74
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea (CID 121471437) is 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is COc1ccc(C[C@@H](NC(=O)NC2CCC(O)CC2)c2nc3ccc(F)cc3[nH]2)cc1F.
What is the InChIKey of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is BASPZQLCAAIQDM-ALLBUHFWSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-32-21-9-2-13(10-17(21)25)11-20(22-27-18-8-3-14(24)12-19(18)28-22)29-23(31)26-15-4-6-16(30)7-5-15/h2-3,8-10,12,15-16,20,30H,4-7,11H2,1H3,(H,27,28)(H2,26,29,31)/t15?,16?,20-/m1/s1.
What are the key properties of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea?
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 444.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 121471437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).