[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

C24H27ClN2O3 — CID 93154383

IUPAC[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27ClN2O3/c1-30-20-7-5-6-18(14-20)21-15-27(23(28)17-8-10-19(25)11-9-17)16-22(21)24(29)26-12-3-2-4-13-26/h5-11,14,21-22H,2-4,12-13,15-16H2,1H3/t21-,22-/m1/s1
InChIKeyFKIBIBXDHXWGQS-FGZHOGPDSA-N
MW426.94 g/mol
LogP4.22
Rot. Bonds4

About [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 93154383) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
PubChem CID93154383
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27ClN2O3/c1-30-20-7-5-6-18(14-20)21-15-27(23(28)17-8-10-19(25)11-9-17)16-22(21)24(29)26-12-3-2-4-13-26/h5-11,14,21-22H,2-4,12-13,15-16H2,1H3/t21-,22-/m1/s1
InChIKeyFKIBIBXDHXWGQS-FGZHOGPDSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154886
[(3R,4R)-1-(3-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93148856
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
[(3R,4R)-4-(4-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93148899
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
[(3R,4R)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154903
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
N-cyclopropyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680870

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (CID 93154383) is [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is COc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCCC2)c1.
What is the InChIKey of [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is FKIBIBXDHXWGQS-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-30-20-7-5-6-18(14-20)21-15-27(23(28)17-8-10-19(25)11-9-17)16-22(21)24(29)26-12-3-2-4-13-26/h5-11,14,21-22H,2-4,12-13,15-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 426.94 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 93154383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).