(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide

C26H42ClN3O2 — CID 58457761

IUPAC(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CN2CCC(C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C26H42ClN3O2/c1-18(2)24(28-25(32)21-7-6-13-30(15-21)19(3)31)16-29-14-12-23(26(4,5)17-29)20-8-10-22(27)11-9-20/h8-10,18,21-24H,6-7,11-17H2,1-5H3,(H,28,32)/t21-,22?,23?,24+/m1/s1
InChIKeyOJHGJZMVJYZXDK-SMDVXAHOSA-N
MW464.09 g/mol
LogP4.23
Rot. Bonds6

About (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide

(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 58457761) has the molecular formula C26H42ClN3O2 and a molecular weight of 464.09 g/mol. Its IUPAC name is (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
PubChem CID58457761
Molecular FormulaC26H42ClN3O2
Molecular Weight464.09 g/mol
Exact Mass463.30
IUPAC Name(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CN2CCC(C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C26H42ClN3O2/c1-18(2)24(28-25(32)21-7-6-13-30(15-21)19(3)31)16-29-14-12-23(26(4,5)17-29)20-8-10-22(27)11-9-20/h8-10,18,21-24H,6-7,11-17H2,1-5H3,(H,28,32)/t21-,22?,23?,24+/m1/s1
InChIKeyOJHGJZMVJYZXDK-SMDVXAHOSA-N
XLogP4.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.09
LogP ≤ 54.23
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

(3R)-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 58457538
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine;methane;trihydrate
CID 162016724
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine
CID 58457475
1-(cyclopropanecarbonyl)-N-(1-hydroxy-3-methylbutan-2-yl)piperidine-3-carboxamide
CID 79252734
1-(cyclopropanecarbonyl)-N-(1-hydroxy-4-methylpentan-3-yl)piperidine-3-carboxamide
CID 103750955
1-acetyl-N-(1-hydroxybutan-2-yl)piperidine-3-carboxamide
CID 43418422
1-acetyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]piperidine-3-carboxamide
CID 115701327
2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide
CID 58457794
N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
CID 123524456
(2R)-2-[(1-acetylpiperidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80748785
1-acetyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)piperidine-3-carboxamide
CID 103801448
(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 95116232

Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide (CID 58457761) is (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide is CC(=O)N1CCC[C@@H](C(=O)N[C@@H](CN2CCC(C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1.
What is the InChIKey of (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is OJHGJZMVJYZXDK-SMDVXAHOSA-N. The full InChI is InChI=1S/C26H42ClN3O2/c1-18(2)24(28-25(32)21-7-6-13-30(15-21)19(3)31)16-29-14-12-23(26(4,5)17-29)20-8-10-22(27)11-9-20/h8-10,18,21-24H,6-7,11-17H2,1-5H3,(H,28,32)/t21-,22?,23?,24+/m1/s1.
What are the key properties of (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide?
(3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 464.09 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 58457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).