4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

C27H31ClN6O — CID 58867411

IUPAC4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(c1ncccn1)[C@@H]1CCN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)C1
InChIInChI=1S/C27H31ClN6O/c1-32(26-29-14-2-15-30-26)25-13-18-34(19-25)24-9-7-23(8-10-24)31-27(35)33-16-11-21(12-17-33)20-3-5-22(28)6-4-20/h2-10,14-15,21,25H,11-13,16-19H2,1H3,(H,31,35)/t25-/m1/s1
InChIKeyAPUYTCRMOCESSF-RUZDIDTESA-N
MW491.04 g/mol
LogP5.26
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (PubChem CID 58867411) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
PubChem CID58867411
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(c1ncccn1)[C@@H]1CCN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)C1
InChIInChI=1S/C27H31ClN6O/c1-32(26-29-14-2-15-30-26)25-13-18-34(19-25)24-9-7-23(8-10-24)31-27(35)33-16-11-21(12-17-33)20-3-5-22(28)6-4-20/h2-10,14-15,21,25H,11-13,16-19H2,1H3,(H,31,35)/t25-/m1/s1
InChIKeyAPUYTCRMOCESSF-RUZDIDTESA-N
XLogP5.26
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867575
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(4-chlorophenyl)-N-[4-[3-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide;molecular hydrogen
CID 160666769
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 143182310
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(4-chlorophenyl)piperidin-1-yl]acetamide
CID 58867616
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
4-(5-chloro-2-pyridinyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 58867238
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
CID 91391170
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58867740
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 154432926

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (CID 58867411) is 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is CN(c1ncccn1)[C@@H]1CCN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)C1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The InChIKey is APUYTCRMOCESSF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-32(26-29-14-2-15-30-26)25-13-18-34(19-25)24-9-7-23(8-10-24)31-27(35)33-16-11-21(12-17-33)20-3-5-22(28)6-4-20/h2-10,14-15,21,25H,11-13,16-19H2,1H3,(H,31,35)/t25-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 58867411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).