1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate

C22H18F6N2O3 — CID 54761541

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2)c1
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)19(22(26,27)28)33-20(31)30-9-7-17(8-10-30)32-18-6-2-5-16(12-18)15-4-1-3-14(11-15)13-29/h1-6,11-12,17,19H,7-10H2
InChIKeyKOVYCBLAOUWEPO-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.70
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate (PubChem CID 54761541) has the molecular formula C22H18F6N2O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate
PubChem CID54761541
Molecular FormulaC22H18F6N2O3
Molecular Weight472.39 g/mol
Exact Mass472.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2)c1
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)19(22(26,27)28)33-20(31)30-9-7-17(8-10-30)32-18-6-2-5-16(12-18)15-4-1-3-14(11-15)13-29/h1-6,11-12,17,19H,7-10H2
InChIKeyKOVYCBLAOUWEPO-UHFFFAOYSA-N
XLogP5.70
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate (CID 54761541) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate is N#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is KOVYCBLAOUWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c23-21(24,25)19(22(26,27)28)33-20(31)30-9-7-17(8-10-30)32-18-6-2-5-16(12-18)15-4-1-3-14(11-15)13-29/h1-6,11-12,17,19H,7-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 472.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(3-cyanophenyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54761541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).