4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

C24H31ClN4O2 — CID 58867575

IUPAC4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(C)C1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1O
InChIInChI=1S/C24H31ClN4O2/c1-27(2)22-15-29(16-23(22)30)21-9-7-20(8-10-21)26-24(31)28-13-11-18(12-14-28)17-3-5-19(25)6-4-17/h3-10,18,22-23,30H,11-16H2,1-2H3,(H,26,31)
InChIKeySZSTWPVJURRIPH-UHFFFAOYSA-N
MW442.99 g/mol
LogP3.86
Rot. Bonds4

About 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (PubChem CID 58867575) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
PubChem CID58867575
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(C)C1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1O
InChIInChI=1S/C24H31ClN4O2/c1-27(2)22-15-29(16-23(22)30)21-9-7-20(8-10-21)26-24(31)28-13-11-18(12-14-28)17-3-5-19(25)6-4-17/h3-10,18,22-23,30H,11-16H2,1-2H3,(H,26,31)
InChIKeySZSTWPVJURRIPH-UHFFFAOYSA-N
XLogP3.86
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.86
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

4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 143182310
4-(4-chlorophenyl)-N-[4-[3-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide;molecular hydrogen
CID 160666769
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
CID 91391170
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(4-chlorophenyl)piperidin-1-yl]acetamide
CID 58867616
N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 72916566
N-(4-chlorophenyl)-4-(methylamino)piperidine-1-carboxamide;hydrochloride
CID 165430478
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (CID 58867575) is 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is CN(C)C1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1O.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The InChIKey is SZSTWPVJURRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-27(2)22-15-29(16-23(22)30)21-9-7-20(8-10-21)26-24(31)28-13-11-18(12-14-28)17-3-5-19(25)6-4-17/h3-10,18,22-23,30H,11-16H2,1-2H3,(H,26,31).
What are the key properties of 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 58867575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).