N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide

C21H30FN3O3 — CID 146086780

IUPACN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide
SMILESCCC1CN(C(=O)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1O
InChIInChI=1S/C21H30FN3O3/c1-3-14-12-25(13-19(14)26)21(28)20(27)23-15-9-10-18(17(22)11-15)24(2)16-7-5-4-6-8-16/h9-11,14,16,19,26H,3-8,12-13H2,1-2H3,(H,23,27)
InChIKeyHWDICYJTWIHTSD-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.76
Rot. Bonds4

About N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide (PubChem CID 146086780) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide
PubChem CID146086780
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide
SMILESCCC1CN(C(=O)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1O
InChIInChI=1S/C21H30FN3O3/c1-3-14-12-25(13-19(14)26)21(28)20(27)23-15-9-10-18(17(22)11-15)24(2)16-7-5-4-6-8-16/h9-11,14,16,19,26H,3-8,12-13H2,1-2H3,(H,23,27)
InChIKeyHWDICYJTWIHTSD-UHFFFAOYSA-N
XLogP2.76
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55802360
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide
CID 75369272
(3R)-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97258239
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511329
1-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-hydroxypyrrolidine-1,3-dicarboxamide
CID 86819884
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 52654283
N-[3-[4-[cyclohexyl(methyl)amino]-3-fluoroanilino]-3-oxopropyl]-2-methylbenzamide
CID 55802521
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55802204
3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 51118786
N-[4-(ethylaminomethyl)-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614292
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide
CID 146081899

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide (CID 146086780) is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide is CCC1CN(C(=O)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1O.
What is the InChIKey of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide?
The InChIKey is HWDICYJTWIHTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-3-14-12-25(13-19(14)26)21(28)20(27)23-15-9-10-18(17(22)11-15)24(2)16-7-5-4-6-8-16/h9-11,14,16,19,26H,3-8,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide?
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide has a molecular weight of 391.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 146086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).