(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine

C26H50ClN3S — CID 58457358

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457358) has the molecular formula C26H50ClN3S and a molecular weight of 472.23 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine
• PubChem CID: 58457358
• Molecular Formula: C26H50ClN3S
• Molecular Weight: 472.23 g/mol
• Exact Mass: 471.34
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine
• SMILES: CC(C)SN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C26H50ClN3S/c1-19(2)25(28-15-21-11-14-30(16-21)31-20(3)4)17-29-13-12-24(26(5,6)18-29)22-7-9-23(27)10-8-22/h19-25,28H,7-18H2,1-6H3/t21-,22?,23?,24+,25-/m0/s1
• InChIKey: KXCITWCEOVGEQI-FDWNNBTJSA-N
• XLogP: 6.12
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.23
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine (CID 58457358) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine is CC(C)SN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine?

The InChIKey is KXCITWCEOVGEQI-FDWNNBTJSA-N. The full InChI is InChI=1S/C26H50ClN3S/c1-19(2)25(28-15-21-11-14-30(16-21)31-20(3)4)17-29-13-12-24(26(5,6)18-29)22-7-9-23(27)10-8-22/h19-25,28H,7-18H2,1-6H3/t21-,22?,23?,24+,25-/m0/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 472.23 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).