1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol

C22H41F3N2O2 — CID 135275014

IUPAC1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESCC(C)(C)N1CCC(COCCC(C)(C)N2CCC(C(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H41F3N2O2/c1-20(2,3)26-11-6-17(7-12-26)16-29-15-10-21(4,5)27-13-8-18(9-14-27)19(28)22(23,24)25/h17-19,28H,6-16H2,1-5H3
InChIKeyPKRKKJFJHYPXDZ-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.32
Rot. Bonds7

About 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol

1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol (PubChem CID 135275014) has the molecular formula C22H41F3N2O2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol
PubChem CID135275014
Molecular FormulaC22H41F3N2O2
Molecular Weight422.58 g/mol
Exact Mass422.31
IUPAC Name1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESCC(C)(C)N1CCC(COCCC(C)(C)N2CCC(C(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H41F3N2O2/c1-20(2,3)26-11-6-17(7-12-26)16-29-15-10-21(4,5)27-13-8-18(9-14-27)19(28)22(23,24)25/h17-19,28H,6-16H2,1-5H3
InChIKeyPKRKKJFJHYPXDZ-UHFFFAOYSA-N
XLogP4.32
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol (CID 135275014) is 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol is CC(C)(C)N1CCC(COCCC(C)(C)N2CCC(C(O)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The InChIKey is PKRKKJFJHYPXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3N2O2/c1-20(2,3)26-11-6-17(7-12-26)16-29-15-10-21(4,5)27-13-8-18(9-14-27)19(28)22(23,24)25/h17-19,28H,6-16H2,1-5H3.
What are the key properties of 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol?
1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 422.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(1-tert-butylpiperidin-4-yl)methoxy]-2-methylbutan-2-yl]piperidin-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 135275014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).