2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C29H39FN2O5 — CID 21102347

IUPAC2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCCC(CC)N(CCOC1CCCC(OCc2cccc(C)c2C(=O)O)C1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C29H39FN2O5/c1-4-24(5-2)32(29(35)31-23-12-7-11-22(30)17-23)15-16-36-25-13-8-14-26(18-25)37-19-21-10-6-9-20(3)27(21)28(33)34/h6-7,9-12,17,24-26H,4-5,8,13-16,18-19H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCEXCJOVWGNNKJZ-UHFFFAOYSA-N
MW514.64 g/mol
LogP6.40
Rot. Bonds12

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

2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 21102347) has the molecular formula C29H39FN2O5 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID21102347
Molecular FormulaC29H39FN2O5
Molecular Weight514.64 g/mol
Exact Mass514.28
IUPAC Name2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCCC(CC)N(CCOC1CCCC(OCc2cccc(C)c2C(=O)O)C1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C29H39FN2O5/c1-4-24(5-2)32(29(35)31-23-12-7-11-22(30)17-23)15-16-36-25-13-8-14-26(18-25)37-19-21-10-6-9-20(3)27(21)28(33)34/h6-7,9-12,17,24-26H,4-5,8,13-16,18-19H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCEXCJOVWGNNKJZ-UHFFFAOYSA-N
XLogP6.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 21102347) is 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is CCC(CC)N(CCOC1CCCC(OCc2cccc(C)c2C(=O)O)C1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is CEXCJOVWGNNKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O5/c1-4-24(5-2)32(29(35)31-23-12-7-11-22(30)17-23)15-16-36-25-13-8-14-26(18-25)37-19-21-10-6-9-20(3)27(21)28(33)34/h6-7,9-12,17,24-26H,4-5,8,13-16,18-19H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 514.64 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(3-fluorophenyl)carbamoyl-pentan-3-ylamino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 21102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).