2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C31H35FN2O5 — CID 21102354

IUPAC2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCCN(Cc3ccccc3)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O
InChIInChI=1S/C31H35FN2O5/c1-22-8-5-11-24(29(22)30(35)36)21-39-28-15-7-14-27(19-28)38-17-16-34(20-23-9-3-2-4-10-23)31(37)33-26-13-6-12-25(32)18-26/h2-6,8-13,18,27-28H,7,14-17,19-21H2,1H3,(H,33,37)(H,35,36)
InChIKeyYRVMMJDQGXMWAS-UHFFFAOYSA-N
MW534.63 g/mol
LogP6.41
Rot. Bonds11

About 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 21102354) has the molecular formula C31H35FN2O5 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID21102354
Molecular FormulaC31H35FN2O5
Molecular Weight534.63 g/mol
Exact Mass534.25
IUPAC Name2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCCN(Cc3ccccc3)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O
InChIInChI=1S/C31H35FN2O5/c1-22-8-5-11-24(29(22)30(35)36)21-39-28-15-7-14-27(19-28)38-17-16-34(20-23-9-3-2-4-10-23)31(37)33-26-13-6-12-25(32)18-26/h2-6,8-13,18,27-28H,7,14-17,19-21H2,1H3,(H,33,37)(H,35,36)
InChIKeyYRVMMJDQGXMWAS-UHFFFAOYSA-N
XLogP6.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 21102354) is 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2CCCC(OCCN(Cc3ccccc3)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O.
What is the InChIKey of 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is YRVMMJDQGXMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O5/c1-22-8-5-11-24(29(22)30(35)36)21-39-28-15-7-14-27(19-28)38-17-16-34(20-23-9-3-2-4-10-23)31(37)33-26-13-6-12-25(32)18-26/h2-6,8-13,18,27-28H,7,14-17,19-21H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 534.63 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[benzyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 21102354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).