1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate

C24H29F7N2O4 — CID 166643644

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
SMILESCN(Cc1cccc(F)c1OC(=O)C1CCCC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C24H29F7N2O4/c1-22(10-12-33(13-11-22)21(35)37-20(23(26,27)28)24(29,30)31)32(2)14-16-8-5-9-17(25)18(16)36-19(34)15-6-3-4-7-15/h5,8-9,15,20H,3-4,6-7,10-14H2,1-2H3
InChIKeyZAHUGLAJVVYPPS-UHFFFAOYSA-N
MW542.49 g/mol
LogP5.84
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 166643644) has the molecular formula C24H29F7N2O4 and a molecular weight of 542.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
PubChem CID166643644
Molecular FormulaC24H29F7N2O4
Molecular Weight542.49 g/mol
Exact Mass542.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
SMILESCN(Cc1cccc(F)c1OC(=O)C1CCCC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C24H29F7N2O4/c1-22(10-12-33(13-11-22)21(35)37-20(23(26,27)28)24(29,30)31)32(2)14-16-8-5-9-17(25)18(16)36-19(34)15-6-3-4-7-15/h5,8-9,15,20H,3-4,6-7,10-14H2,1-2H3
InChIKeyZAHUGLAJVVYPPS-UHFFFAOYSA-N
XLogP5.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate (CID 166643644) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate is CN(Cc1cccc(F)c1OC(=O)C1CCCC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The InChIKey is ZAHUGLAJVVYPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F7N2O4/c1-22(10-12-33(13-11-22)21(35)37-20(23(26,27)28)24(29,30)31)32(2)14-16-8-5-9-17(25)18(16)36-19(34)15-6-3-4-7-15/h5,8-9,15,20H,3-4,6-7,10-14H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 542.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(cyclopentanecarbonyloxy)-3-fluorophenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166643644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).