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

C30H40F3N5O — CID 133128873

IUPAC1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCCCC1
InChIInChI=1S/C30H40F3N5O/c31-30(32,33)25-7-6-9-27(21-25)36-17-19-37(20-18-36)28-12-16-35(23-26-8-2-3-13-34-26)22-24(28)10-11-29(39)38-14-4-1-5-15-38/h2-3,6-9,13,21,24,28H,1,4-5,10-12,14-20,22-23H2/t24-,28+/m1/s1
InChIKeyUREDHPPGYYVWQG-YWEHKCAJSA-N
MW543.68 g/mol
LogP4.91
Rot. Bonds7

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

1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (PubChem CID 133128873) has the molecular formula C30H40F3N5O and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
PubChem CID133128873
Molecular FormulaC30H40F3N5O
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC Name1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCCCC1
InChIInChI=1S/C30H40F3N5O/c31-30(32,33)25-7-6-9-27(21-25)36-17-19-37(20-18-36)28-12-16-35(23-26-8-2-3-13-34-26)22-24(28)10-11-29(39)38-14-4-1-5-15-38/h2-3,6-9,13,21,24,28H,1,4-5,10-12,14-20,22-23H2/t24-,28+/m1/s1
InChIKeyUREDHPPGYYVWQG-YWEHKCAJSA-N
XLogP4.91
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-piperidin-1-yl-3-[(3R,4S)-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-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (CID 133128873) is 1-piperidin-1-yl-3-[(3R,4S)-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-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is O=C(CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
The InChIKey is UREDHPPGYYVWQG-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H40F3N5O/c31-30(32,33)25-7-6-9-27(21-25)36-17-19-37(20-18-36)28-12-16-35(23-26-8-2-3-13-34-26)22-24(28)10-11-29(39)38-14-4-1-5-15-38/h2-3,6-9,13,21,24,28H,1,4-5,10-12,14-20,22-23H2/t24-,28+/m1/s1.
What are the key properties of 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?
1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one has a molecular weight of 543.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 133128873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).