N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide

C26H33ClN4O — CID 59558081

IUPACN-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide
SMILESCc1cc(N2CC[C@@H]3CN(C)C[C@@H]32)ccc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O/c1-18-15-23(31-14-11-21-16-29(2)17-25(21)31)7-8-24(18)28-26(32)30-12-9-20(10-13-30)19-3-5-22(27)6-4-19/h3-8,15,20-21,25H,9-14,16-17H2,1-2H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyDPKUQRQAOVRFMO-BWKNWUBXSA-N
MW453.03 g/mol
LogP5.20
Rot. Bonds3

About N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide

N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide (PubChem CID 59558081) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide
PubChem CID59558081
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC NameN-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide
SMILESCc1cc(N2CC[C@@H]3CN(C)C[C@@H]32)ccc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4O/c1-18-15-23(31-14-11-21-16-29(2)17-25(21)31)7-8-24(18)28-26(32)30-12-9-20(10-13-30)19-3-5-22(27)6-4-19/h3-8,15,20-21,25H,9-14,16-17H2,1-2H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyDPKUQRQAOVRFMO-BWKNWUBXSA-N
XLogP5.20
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 59558062
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 59558121
(3R)-3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 111102213
N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867575
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 70829641
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide
CID 91452367
3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
CID 110890870
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 143182310

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide?
The IUPAC name of N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide (CID 59558081) is N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide is Cc1cc(N2CC[C@@H]3CN(C)C[C@@H]32)ccc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide?
The InChIKey is DPKUQRQAOVRFMO-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-18-15-23(31-14-11-21-16-29(2)17-25(21)31)7-8-24(18)28-26(32)30-12-9-20(10-13-30)19-3-5-22(27)6-4-19/h3-8,15,20-21,25H,9-14,16-17H2,1-2H3,(H,28,32)/t21-,25+/m1/s1.
What are the key properties of N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide?
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 453.03 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methylphenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 59558081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).