1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one

C31H42F3N5O — CID 45246080

IUPAC1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
SMILESCC1CCN(C(=O)CC[C@H]2CN(Cc3ccccn3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C31H42F3N5O/c1-24-10-15-39(16-11-24)30(40)9-8-25-22-36(23-27-6-2-3-13-35-27)14-12-29(25)38-19-17-37(18-20-38)28-7-4-5-26(21-28)31(32,33)34/h2-7,13,21,24-25,29H,8-12,14-20,22-23H2,1H3/t25-,29+/m0/s1
InChIKeyPSSOTVXMQYPASM-ABYGYWHVSA-N
MW557.71 g/mol
LogP5.15
Rot. Bonds7

About 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one

1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (PubChem CID 45246080) has the molecular formula C31H42F3N5O and a molecular weight of 557.71 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
PubChem CID45246080
Molecular FormulaC31H42F3N5O
Molecular Weight557.71 g/mol
Exact Mass557.33
IUPAC Name1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
SMILESCC1CCN(C(=O)CC[C@H]2CN(Cc3ccccn3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C31H42F3N5O/c1-24-10-15-39(16-11-24)30(40)9-8-25-22-36(23-27-6-2-3-13-35-27)14-12-29(25)38-19-17-37(18-20-38)28-7-4-5-26(21-28)31(32,33)34/h2-7,13,21,24-25,29H,8-12,14-20,22-23H2,1H3/t25-,29+/m0/s1
InChIKeyPSSOTVXMQYPASM-ABYGYWHVSA-N
XLogP5.15
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (CID 45246080) is 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is CC1CCN(C(=O)CC[C@H]2CN(Cc3ccccn3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The InChIKey is PSSOTVXMQYPASM-ABYGYWHVSA-N. The full InChI is InChI=1S/C31H42F3N5O/c1-24-10-15-39(16-11-24)30(40)9-8-25-22-36(23-27-6-2-3-13-35-27)14-12-29(25)38-19-17-37(18-20-38)28-7-4-5-26(21-28)31(32,33)34/h2-7,13,21,24-25,29H,8-12,14-20,22-23H2,1H3/t25-,29+/m0/s1.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one has a molecular weight of 557.71 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45246080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).