[4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

C35H58F2N4O — CID 10008561

About [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

[4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (PubChem CID 10008561) has the molecular formula C35H58F2N4O and a molecular weight of 588.87 g/mol. Its IUPAC name is [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
• PubChem CID: 10008561
• Molecular Formula: C35H58F2N4O
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.46
• IUPAC Name: [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
• SMILES: CC(C)CN(CC(C)C)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C35H58F2N4O/c1-25(2)20-38(21-26(3)4)24-33(27-11-9-8-10-12-27)39-15-17-40(18-16-39)34(42)31-23-41(35(5,6)7)22-30(31)29-14-13-28(36)19-32(29)37/h13-14,19,25-27,30-31,33H,8-12,15-18,20-24H2,1-7H3/t30-,31+,33?/m0/s1
• InChIKey: DLMAHEURGWWRQJ-BCAKTTGJSA-N
• XLogP: 6.49
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?

The IUPAC name of [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (CID 10008561) is [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

What is the SMILES notation for [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?

The canonical SMILES for [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is CC(C)CN(CC(C)C)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?

The InChIKey is DLMAHEURGWWRQJ-BCAKTTGJSA-N. The full InChI is InChI=1S/C35H58F2N4O/c1-25(2)20-38(21-26(3)4)24-33(27-11-9-8-10-12-27)39-15-17-40(18-16-39)34(42)31-23-41(35(5,6)7)22-30(31)29-14-13-28(36)19-32(29)37/h13-14,19,25-27,30-31,33H,8-12,15-18,20-24H2,1-7H3/t30-,31+,33?/m0/s1.

What are the key properties of [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?

[4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 588.87 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[bis(2-methylpropyl)amino]-1-cyclohexylethyl]piperazin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 10008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).