5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine

C24H43ClFN3S — CID 58457460

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine
SMILESCSNC1CC(CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)CC2)C(C)C)CCC1F
InChIInChI=1S/C24H43ClFN3S/c1-17(2)24(27-15-18-4-9-22(26)23(14-18)28-30-3)16-29-12-10-20(11-13-29)19-5-7-21(25)8-6-19/h5,17-18,20-24,27-28H,4,6-16H2,1-3H3/t18?,21?,22?,23?,24-/m0/s1
InChIKeyCDXXEJXLORNUKA-VGFVAMRHSA-N
MW460.15 g/mol
LogP5.40
Rot. Bonds9

About 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine

5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine (PubChem CID 58457460) has the molecular formula C24H43ClFN3S and a molecular weight of 460.15 g/mol. Its IUPAC name is 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound Name5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine
PubChem CID58457460
Molecular FormulaC24H43ClFN3S
Molecular Weight460.15 g/mol
Exact Mass459.29
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine
SMILESCSNC1CC(CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)CC2)C(C)C)CCC1F
InChIInChI=1S/C24H43ClFN3S/c1-17(2)24(27-15-18-4-9-22(26)23(14-18)28-30-3)16-29-12-10-20(11-13-29)19-5-7-21(25)8-6-19/h5,17-18,20-24,27-28H,4,6-16H2,1-3H3/t18?,21?,22?,23?,24-/m0/s1
InChIKeyCDXXEJXLORNUKA-VGFVAMRHSA-N
XLogP5.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.15
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine?
The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine (CID 58457460) is 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine is CSNC1CC(CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)CC2)C(C)C)CCC1F.
What is the InChIKey of 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine?
The InChIKey is CDXXEJXLORNUKA-VGFVAMRHSA-N. The full InChI is InChI=1S/C24H43ClFN3S/c1-17(2)24(27-15-18-4-9-22(26)23(14-18)28-30-3)16-29-12-10-20(11-13-29)19-5-7-21(25)8-6-19/h5,17-18,20-24,27-28H,4,6-16H2,1-3H3/t18?,21?,22?,23?,24-/m0/s1.
What are the key properties of 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine?
5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine has a molecular weight of 460.15 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-2-fluoro-N-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 58457460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).