(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine

C32H57ClFN3S — CID 58457850

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine (PubChem CID 58457850) has the molecular formula C32H57ClFN3S and a molecular weight of 570.35 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457850
• Molecular Formula: C32H57ClFN3S
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.39
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC2CCC(F)CC2)C1
• InChI: InChI=1S/C32H57ClFN3S/c1-23(2)31(21-37-17-16-30(32(3,4)22-37)26-8-10-27(33)11-9-26)35-19-24-6-5-7-25(18-24)20-36-38-29-14-12-28(34)13-15-29/h8,23-25,27-31,35-36H,5-7,9-22H2,1-4H3/t24?,25?,27?,28?,29?,30-,31+/m1/s1
• InChIKey: ZFKBMOXQQAENNU-OMHDEFMASA-N
• XLogP: 7.99
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine (CID 58457850) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC2CCC(F)CC2)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The InChIKey is ZFKBMOXQQAENNU-OMHDEFMASA-N. The full InChI is InChI=1S/C32H57ClFN3S/c1-23(2)31(21-37-17-16-30(32(3,4)22-37)26-8-10-27(33)11-9-26)35-19-24-6-5-7-25(18-24)20-36-38-29-14-12-28(34)13-15-29/h8,23-25,27-31,35-36H,5-7,9-22H2,1-4H3/t24?,25?,27?,28?,29?,30-,31+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine has a molecular weight of 570.35 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).