4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide

C24H28F4N2O2 — CID 19992279

IUPAC4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCN1CCC(C(O)(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H28F4N2O2/c1-29(2)23(31)4-3-11-30-12-9-16(10-13-30)24(32,17-5-7-19(25)21(27)14-17)18-6-8-20(26)22(28)15-18/h5-8,14-16,32H,3-4,9-13H2,1-2H3
InChIKeyRKLFYQMBSVWVOK-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.06
Rot. Bonds7

About 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide

4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide (PubChem CID 19992279) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide
PubChem CID19992279
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCN1CCC(C(O)(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H28F4N2O2/c1-29(2)23(31)4-3-11-30-12-9-16(10-13-30)24(32,17-5-7-19(25)21(27)14-17)18-6-8-20(26)22(28)15-18/h5-8,14-16,32H,3-4,9-13H2,1-2H3
InChIKeyRKLFYQMBSVWVOK-UHFFFAOYSA-N
XLogP4.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide (CID 19992279) is 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCN1CCC(C(O)(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide?
The InChIKey is RKLFYQMBSVWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c1-29(2)23(31)4-3-11-30-12-9-16(10-13-30)24(32,17-5-7-19(25)21(27)14-17)18-6-8-20(26)22(28)15-18/h5-8,14-16,32H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide?
4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide has a molecular weight of 452.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 19992279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).