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(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine

C31H52ClFN2 — CID 58457881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=CC(C2CCCCC2F)C1
InChIInChI=1S/C31H52ClFN2/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24/h7,9,14,22-25,27-30,34H,5-6,8,10-13,15-21H2,1-4H3/t23?,24?,25?,27?,28-,29?,30+/m1/s1
InChIKeyVNHOMTWYRUYDAN-GPGOEHIUSA-N
MW507.22 g/mol
LogP7.98
Rot. Bonds8

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457881) has the molecular formula C31H52ClFN2 and a molecular weight of 507.22 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457881
Molecular FormulaC31H52ClFN2
Molecular Weight507.22 g/mol
Exact Mass506.38
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=CC(C2CCCCC2F)C1
InChIInChI=1S/C31H52ClFN2/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24/h7,9,14,22-25,27-30,34H,5-6,8,10-13,15-21H2,1-4H3/t23?,24?,25?,27?,28-,29?,30+/m1/s1
InChIKeyVNHOMTWYRUYDAN-GPGOEHIUSA-N
XLogP7.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457881) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=CC(C2CCCCC2F)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is VNHOMTWYRUYDAN-GPGOEHIUSA-N. The full InChI is InChI=1S/C31H52ClFN2/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24/h7,9,14,22-25,27-30,34H,5-6,8,10-13,15-21H2,1-4H3/t23?,24?,25?,27?,28-,29?,30+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 507.22 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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