4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide

C22H30ClN3O3 — CID 108564809

IUPAC4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)CCCCl)CC2)CC1=O
InChIInChI=1S/C22H30ClN3O3/c1-16(17-6-3-2-4-7-17)26-15-18(14-21(26)28)22(29)25-12-9-19(10-13-25)24-20(27)8-5-11-23/h2-4,6-7,16,18-19H,5,8-15H2,1H3,(H,24,27)
InChIKeyWKGAVONAWLLOAL-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.72
Rot. Bonds7

About 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide

4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide (PubChem CID 108564809) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide
PubChem CID108564809
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)CCCCl)CC2)CC1=O
InChIInChI=1S/C22H30ClN3O3/c1-16(17-6-3-2-4-7-17)26-15-18(14-21(26)28)22(29)25-12-9-19(10-13-25)24-20(27)8-5-11-23/h2-4,6-7,16,18-19H,5,8-15H2,1H3,(H,24,27)
InChIKeyWKGAVONAWLLOAL-UHFFFAOYSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]butanamide
CID 108564916
2,2-dichloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108564813
2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564820
2-cyano-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548359
methyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564816
4-[4-(methylamino)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119559645
2,2,2-trifluoro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548701
4-(2-methylphenoxy)-N-[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]butanamide
CID 108553741
3-hydroxy-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 108558288
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119538330
N-[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]pentanamide
CID 108555513
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide?
The IUPAC name of 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide (CID 108564809) is 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide?
The canonical SMILES for 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide is CC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)CCCCl)CC2)CC1=O.
What is the InChIKey of 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide?
The InChIKey is WKGAVONAWLLOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-16(17-6-3-2-4-7-17)26-15-18(14-21(26)28)22(29)25-12-9-19(10-13-25)24-20(27)8-5-11-23/h2-4,6-7,16,18-19H,5,8-15H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide?
4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide has a molecular weight of 419.95 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 108564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).