(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine

C25H42ClFN2O — CID 58457853

IUPAC(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCOC1CC(C2CCN(C[C@H](NCCC3=CCC(F)C=C3)C(C)C)CC2)CCC1Cl
InChIInChI=1S/C25H42ClFN2O/c1-18(2)24(28-13-10-19-4-7-22(27)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)25(16-21)30-3/h4-5,7,18,20-25,28H,6,8-17H2,1-3H3/t21?,22?,23?,24-,25?/m0/s1
InChIKeyYLCXMZNMPKHVLA-WWNAGFPVSA-N
MW441.08 g/mol
LogP5.35
Rot. Bonds9

About (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58457853) has the molecular formula C25H42ClFN2O and a molecular weight of 441.08 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
PubChem CID58457853
Molecular FormulaC25H42ClFN2O
Molecular Weight441.08 g/mol
Exact Mass440.30
IUPAC Name(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCOC1CC(C2CCN(C[C@H](NCCC3=CCC(F)C=C3)C(C)C)CC2)CCC1Cl
InChIInChI=1S/C25H42ClFN2O/c1-18(2)24(28-13-10-19-4-7-22(27)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)25(16-21)30-3/h4-5,7,18,20-25,28H,6,8-17H2,1-3H3/t21?,22?,23?,24-,25?/m0/s1
InChIKeyYLCXMZNMPKHVLA-WWNAGFPVSA-N
XLogP5.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.08
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine
CID 58457823
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
CID 58457364
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine
CID 58457559
(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
CID 161945725

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (CID 58457853) is (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is COC1CC(C2CCN(C[C@H](NCCC3=CCC(F)C=C3)C(C)C)CC2)CCC1Cl.
What is the InChIKey of (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The InChIKey is YLCXMZNMPKHVLA-WWNAGFPVSA-N. The full InChI is InChI=1S/C25H42ClFN2O/c1-18(2)24(28-13-10-19-4-7-22(27)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)25(16-21)30-3/h4-5,7,18,20-25,28H,6,8-17H2,1-3H3/t21?,22?,23?,24-,25?/m0/s1.
What are the key properties of (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 441.08 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chloro-3-methoxycyclohexyl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).