1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol

C27H36Cl2N2OS — CID 10118200

About 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol

1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol (PubChem CID 10118200) has the molecular formula C27H36Cl2N2OS and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
• PubChem CID: 10118200
• Molecular Formula: C27H36Cl2N2OS
• Molecular Weight: 507.57 g/mol
• Exact Mass: 506.19
• IUPAC Name: 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
• SMILES: OC(CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1)C1CCC1
• InChI: InChI=1S/C27H36Cl2N2OS/c28-24-5-4-21(26(29)13-24)14-31-16-23(25(17-31)22-8-11-33-18-22)15-30-9-6-19(7-10-30)12-27(32)20-2-1-3-20/h4-5,8,11,13,18-20,23,25,27,32H,1-3,6-7,9-10,12,14-17H2/t23-,25+,27?/m0/s1
• InChIKey: YZWKEXYLLWWNJY-UAXORVEISA-N
• XLogP: 6.53
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol?

The IUPAC name of 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol (CID 10118200) is 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol.

What is the SMILES notation for 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol?

The canonical SMILES for 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol is OC(CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1)C1CCC1.

What is the InChIKey of 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol?

The InChIKey is YZWKEXYLLWWNJY-UAXORVEISA-N. The full InChI is InChI=1S/C27H36Cl2N2OS/c28-24-5-4-21(26(29)13-24)14-31-16-23(25(17-31)22-8-11-33-18-22)15-30-9-6-19(7-10-30)12-27(32)20-2-1-3-20/h4-5,8,11,13,18-20,23,25,27,32H,1-3,6-7,9-10,12,14-17H2/t23-,25+,27?/m0/s1.

What are the key properties of 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol?

1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol has a molecular weight of 507.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 10118200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).