3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide

C20H27ClFN3O3 — CID 160567765

IUPAC3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)C(=O)NCC1CCN(CCN2CCOCC2)C1
InChIInChI=1S/C20H27ClFN3O3/c21-17-2-1-15(11-18(17)22)12-19(26)20(27)23-13-16-3-4-25(14-16)6-5-24-7-9-28-10-8-24/h1-2,11,16H,3-10,12-14H2,(H,23,27)
InChIKeyOYRNETCCHAXHHU-UHFFFAOYSA-N
MW411.91 g/mol
LogP1.36
Rot. Bonds8

About 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide

3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide (PubChem CID 160567765) has the molecular formula C20H27ClFN3O3 and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide
PubChem CID160567765
Molecular FormulaC20H27ClFN3O3
Molecular Weight411.91 g/mol
Exact Mass411.17
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)C(=O)NCC1CCN(CCN2CCOCC2)C1
InChIInChI=1S/C20H27ClFN3O3/c21-17-2-1-15(11-18(17)22)12-19(26)20(27)23-13-16-3-4-25(14-16)6-5-24-7-9-28-10-8-24/h1-2,11,16H,3-10,12-14H2,(H,23,27)
InChIKeyOYRNETCCHAXHHU-UHFFFAOYSA-N
XLogP1.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[[(3S)-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 94777767
1-(3-methyl-2-pyridinyl)-3-[[(3S)-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]urea
CID 97073055
1-[[(3R)-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 95128912
N'-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 121056458
N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide
CID 10024349
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 108984345
1-(3,4-dichlorophenyl)-3-morpholin-4-ylpropan-2-one
CID 67707252
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide (CID 160567765) is 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide is O=C(Cc1ccc(Cl)c(F)c1)C(=O)NCC1CCN(CCN2CCOCC2)C1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide?
The InChIKey is OYRNETCCHAXHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O3/c21-17-2-1-15(11-18(17)22)12-19(26)20(27)23-13-16-3-4-25(14-16)6-5-24-7-9-28-10-8-24/h1-2,11,16H,3-10,12-14H2,(H,23,27).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide?
3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide has a molecular weight of 411.91 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-oxopropanamide is sourced from PubChem (CID 160567765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).