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

C24H40ClN3O — CID 58457538

IUPAC(3R)-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C24H40ClN3O/c1-17(2)22(27-23(29)19-6-5-12-26-14-19)15-28-13-11-21(24(3,4)16-28)18-7-9-20(25)10-8-18/h7-9,17,19-22,26H,5-6,10-16H2,1-4H3,(H,27,29)/t19-,20?,21?,22+/m1/s1
InChIKeyDDVQMCPAIFEJMF-XBCQCDMNSA-N
MW422.06 g/mol
LogP3.97
Rot. Bonds6

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

(3R)-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 58457538) has the molecular formula C24H40ClN3O and a molecular weight of 422.06 g/mol. Its IUPAC name is (3R)-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)-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
PubChem CID58457538
Molecular FormulaC24H40ClN3O
Molecular Weight422.06 g/mol
Exact Mass421.29
IUPAC Name(3R)-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C24H40ClN3O/c1-17(2)22(27-23(29)19-6-5-12-26-14-19)15-28-13-11-21(24(3,4)16-28)18-7-9-20(25)10-8-18/h7-9,17,19-22,26H,5-6,10-16H2,1-4H3,(H,27,29)/t19-,20?,21?,22+/m1/s1
InChIKeyDDVQMCPAIFEJMF-XBCQCDMNSA-N
XLogP3.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.06
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

(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
(3R)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 81133856
N-(1-pyrrolidin-1-ylpropan-2-yl)piperidine-3-carboxamide
CID 54954138
(3S)-N-(1-ethoxy-3-methylbutan-2-yl)piperidine-3-carboxamide
CID 114113782
(3S)-N-(3-methylbutan-2-yl)piperidine-3-carboxamide
CID 81123470
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-cyclopentylacetamide
CID 58457784
2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide
CID 58457794
(3S)-N-(3,3-dimethylbutan-2-yl)piperidine-3-carboxamide
CID 104828245
N-[1-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119269407
N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 61258238
(3S)-N-[1-(2-methylphenyl)ethyl]piperidine-3-carboxamide
CID 81140463

Frequently Asked Questions

What is the IUPAC name of (3R)-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)-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) is (3R)-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)-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)-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(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC(=O)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-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 DDVQMCPAIFEJMF-XBCQCDMNSA-N. The full InChI is InChI=1S/C24H40ClN3O/c1-17(2)22(27-23(29)19-6-5-12-26-14-19)15-28-13-11-21(24(3,4)16-28)18-7-9-20(25)10-8-18/h7-9,17,19-22,26H,5-6,10-16H2,1-4H3,(H,27,29)/t19-,20?,21?,22+/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]piperidine-3-carboxamide?
(3R)-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 422.06 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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 58457538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).