3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one

C32H37F3N2O2 — CID 139836307

IUPAC3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
SMILESCNCCC(Oc1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H37F3N2O2/c1-36-20-17-31(27-8-12-28(13-9-27)32(33,34)35)39-29-14-10-26(11-15-29)30(38)16-7-24-18-21-37(22-19-24)23-25-5-3-2-4-6-25/h2-6,8-15,24,31,36H,7,16-23H2,1H3
InChIKeyBMTVPMHPEQSZHR-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.31
Rot. Bonds12

About 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one

3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one (PubChem CID 139836307) has the molecular formula C32H37F3N2O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
PubChem CID139836307
Molecular FormulaC32H37F3N2O2
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
SMILESCNCCC(Oc1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H37F3N2O2/c1-36-20-17-31(27-8-12-28(13-9-27)32(33,34)35)39-29-14-10-26(11-15-29)30(38)16-7-24-18-21-37(22-19-24)23-25-5-3-2-4-6-25/h2-6,8-15,24,31,36H,7,16-23H2,1H3
InChIKeyBMTVPMHPEQSZHR-UHFFFAOYSA-N
XLogP7.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one (CID 139836307) is 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one is CNCCC(Oc1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one?
The InChIKey is BMTVPMHPEQSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O2/c1-36-20-17-31(27-8-12-28(13-9-27)32(33,34)35)39-29-14-10-26(11-15-29)30(38)16-7-24-18-21-37(22-19-24)23-25-5-3-2-4-6-25/h2-6,8-15,24,31,36H,7,16-23H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one has a molecular weight of 538.65 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 139836307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).