4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

C19H25FN2O4 — CID 120672747

IUPAC4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25FN2O4/c1-2-22(18(24)14-5-7-15(8-6-14)19(25)26)12-17(23)21-11-13-3-9-16(20)10-4-13/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,21,23)(H,25,26)
InChIKeyYPUYDKGWMXYHOM-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.18
Rot. Bonds7

About 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672747) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672747
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25FN2O4/c1-2-22(18(24)14-5-7-15(8-6-14)19(25)26)12-17(23)21-11-13-3-9-16(20)10-4-13/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,21,23)(H,25,26)
InChIKeyYPUYDKGWMXYHOM-UHFFFAOYSA-N
XLogP2.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120672747) is 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YPUYDKGWMXYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-2-22(18(24)14-5-7-15(8-6-14)19(25)26)12-17(23)21-11-13-3-9-16(20)10-4-13/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).