1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C20H27FN2O4 — CID 75461653

IUPAC1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC1CN(c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2F)CC(C)O1
InChIInChI=1S/C20H27FN2O4/c1-13-11-23(12-14(2)27-13)17-6-5-15(9-16(17)21)22-18(24)10-20(19(25)26)7-3-4-8-20/h5-6,9,13-14H,3-4,7-8,10-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyISUCQPGXPJCBGZ-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 75461653) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID75461653
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC1CN(c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2F)CC(C)O1
InChIInChI=1S/C20H27FN2O4/c1-13-11-23(12-14(2)27-13)17-6-5-15(9-16(17)21)22-18(24)10-20(19(25)26)7-3-4-8-20/h5-6,9,13-14H,3-4,7-8,10-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyISUCQPGXPJCBGZ-UHFFFAOYSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
CID 98765257
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55800013
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-phenylcyclobutane-1-carboxamide
CID 52534682
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51118106
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 55868960
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55799940
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 75461653) is 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CC1CN(c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2F)CC(C)O1.
What is the InChIKey of 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is ISUCQPGXPJCBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-13-11-23(12-14(2)27-13)17-6-5-15(9-16(17)21)22-18(24)10-20(19(25)26)7-3-4-8-20/h5-6,9,13-14H,3-4,7-8,10-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 75461653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).