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

C24H28F2N4O3 — CID 121471729

IUPAC1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCC(C)(O)CC2)c2nc3ccc(F)cc3[nH]2)c(F)c1
InChIInChI=1S/C24H28F2N4O3/c1-24(32)9-7-16(8-10-24)27-23(31)30-21(11-14-3-5-17(33-2)13-18(14)26)22-28-19-6-4-15(25)12-20(19)29-22/h3-6,12-13,16,21,32H,7-11H2,1-2H3,(H,28,29)(H2,27,30,31)/t16?,21-,24?/m1/s1
InChIKeyAWLUTONUXZGUCY-BFDGSKQISA-N
MW458.51 g/mol
LogP4.13
Rot. Bonds6

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

1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea (PubChem CID 121471729) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
PubChem CID121471729
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCC(C)(O)CC2)c2nc3ccc(F)cc3[nH]2)c(F)c1
InChIInChI=1S/C24H28F2N4O3/c1-24(32)9-7-16(8-10-24)27-23(31)30-21(11-14-3-5-17(33-2)13-18(14)26)22-28-19-6-4-15(25)12-20(19)29-22/h3-6,12-13,16,21,32H,7-11H2,1-2H3,(H,28,29)(H2,27,30,31)/t16?,21-,24?/m1/s1
InChIKeyAWLUTONUXZGUCY-BFDGSKQISA-N
XLogP4.13
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.13
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-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?
The IUPAC name of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea (CID 121471729) is 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?
The canonical SMILES for 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea is COc1ccc(C[C@@H](NC(=O)NC2CCC(C)(O)CC2)c2nc3ccc(F)cc3[nH]2)c(F)c1.
What is the InChIKey of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?
The InChIKey is AWLUTONUXZGUCY-BFDGSKQISA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-24(32)9-7-16(8-10-24)27-23(31)30-21(11-14-3-5-17(33-2)13-18(14)26)22-28-19-6-4-15(25)12-20(19)29-22/h3-6,12-13,16,21,32H,7-11H2,1-2H3,(H,28,29)(H2,27,30,31)/t16?,21-,24?/m1/s1.
What are the key properties of 1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea has a molecular weight of 458.51 g/mol, XLogP of 4.13, 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-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea is sourced from PubChem (CID 121471729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).