4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

C31H40F3N3O4 — CID 155069765

IUPAC4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C31H40F3N3O4/c1-4-41-27-7-5-6-25(21-27)30(40,31(32,33)34)29(39)37-18-14-23(15-19-37)20-22-12-16-36(17-13-22)26-10-8-24(9-11-26)28(38)35(2)3/h5-11,21-23,40H,4,12-20H2,1-3H3
InChIKeyMKBPVEQIVFISOW-UHFFFAOYSA-N
MW575.67 g/mol
LogP5.08
Rot. Bonds8

About 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 155069765) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID155069765
Molecular FormulaC31H40F3N3O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC Name4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C31H40F3N3O4/c1-4-41-27-7-5-6-25(21-27)30(40,31(32,33)34)29(39)37-18-14-23(15-19-37)20-22-12-16-36(17-13-22)26-10-8-24(9-11-26)28(38)35(2)3/h5-11,21-23,40H,4,12-20H2,1-3H3
InChIKeyMKBPVEQIVFISOW-UHFFFAOYSA-N
XLogP5.08
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 155069765) is 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is CCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CC2)C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is MKBPVEQIVFISOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O4/c1-4-41-27-7-5-6-25(21-27)30(40,31(32,33)34)29(39)37-18-14-23(15-19-37)20-22-12-16-36(17-13-22)26-10-8-24(9-11-26)28(38)35(2)3/h5-11,21-23,40H,4,12-20H2,1-3H3.
What are the key properties of 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 575.67 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155069765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).