3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C34H41F3N4O2 — CID 45190598

IUPAC3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C34H41F3N4O2/c1-43-31-13-10-26(11-14-31)23-38-33(42)15-12-28-25-39(24-27-6-3-2-4-7-27)17-16-32(28)41-20-18-40(19-21-41)30-9-5-8-29(22-30)34(35,36)37/h2-11,13-14,22,28,32H,12,15-21,23-25H2,1H3,(H,38,42)/t28-,32+/m0/s1
InChIKeyDONJQOYUORNANO-GMCHKSTQSA-N
MW594.72 g/mol
LogP5.82
Rot. Bonds10

About 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 45190598) has the molecular formula C34H41F3N4O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID45190598
Molecular FormulaC34H41F3N4O2
Molecular Weight594.72 g/mol
Exact Mass594.32
IUPAC Name3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C34H41F3N4O2/c1-43-31-13-10-26(11-14-31)23-38-33(42)15-12-28-25-39(24-27-6-3-2-4-7-27)17-16-32(28)41-20-18-40(19-21-41)30-9-5-8-29(22-30)34(35,36)37/h2-11,13-14,22,28,32H,12,15-21,23-25H2,1H3,(H,38,42)/t28-,32+/m0/s1
InChIKeyDONJQOYUORNANO-GMCHKSTQSA-N
XLogP5.82
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 45190598) is 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is DONJQOYUORNANO-GMCHKSTQSA-N. The full InChI is InChI=1S/C34H41F3N4O2/c1-43-31-13-10-26(11-14-31)23-38-33(42)15-12-28-25-39(24-27-6-3-2-4-7-27)17-16-32(28)41-20-18-40(19-21-41)30-9-5-8-29(22-30)34(35,36)37/h2-11,13-14,22,28,32H,12,15-21,23-25H2,1H3,(H,38,42)/t28-,32+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 594.72 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 45190598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).