piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate

C28H34F4N4O2 — CID 130453609

IUPACpiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCNCC1)N1CCC(F)(CNC2CC2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H34F4N4O2/c29-27(8-12-36(13-9-27)26(37)38-17-19-6-10-33-11-7-19)18-35-25-15-23(25)21-4-5-24(34-16-21)20-2-1-3-22(14-20)28(30,31)32/h1-5,14,16,19,23,25,33,35H,6-13,15,17-18H2
InChIKeyXEKOXYLJKIIDOA-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.15
Rot. Bonds7

About piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate

piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130453609) has the molecular formula C28H34F4N4O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID130453609
Molecular FormulaC28H34F4N4O2
Molecular Weight534.60 g/mol
Exact Mass534.26
IUPAC Namepiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCNCC1)N1CCC(F)(CNC2CC2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H34F4N4O2/c29-27(8-12-36(13-9-27)26(37)38-17-19-6-10-33-11-7-19)18-35-25-15-23(25)21-4-5-24(34-16-21)20-2-1-3-22(14-20)28(30,31)32/h1-5,14,16,19,23,25,33,35H,6-13,15,17-18H2
InChIKeyXEKOXYLJKIIDOA-UHFFFAOYSA-N
XLogP5.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 130453558
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
CID 90395361
azane;N-(pyrimidin-5-ylmethyl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
CID 174863958
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 59218218
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
1-[4-fluoro-4-[[[2-[5-(4-methylphenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 161044295
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 130453609) is piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate is O=C(OCC1CCNCC1)N1CCC(F)(CNC2CC2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XEKOXYLJKIIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N4O2/c29-27(8-12-36(13-9-27)26(37)38-17-19-6-10-33-11-7-19)18-35-25-15-23(25)21-4-5-24(34-16-21)20-2-1-3-22(14-20)28(30,31)32/h1-5,14,16,19,23,25,33,35H,6-13,15,17-18H2.
What are the key properties of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).