benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

C20H22F3N3O2 — CID 10111162

IUPACbenzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-4-10-24-18(17)25-13-15-8-11-26(12-9-15)19(27)28-14-16-5-2-1-3-6-16/h1-7,10,15H,8-9,11-14H2,(H,24,25)
InChIKeyXGOGFFHVSAHVRQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.56
Rot. Bonds5

About benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 10111162) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID10111162
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Namebenzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-4-10-24-18(17)25-13-15-8-11-26(12-9-15)19(27)28-14-16-5-2-1-3-6-16/h1-7,10,15H,8-9,11-14H2,(H,24,25)
InChIKeyXGOGFFHVSAHVRQ-UHFFFAOYSA-N
XLogP4.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 10111162) is benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XGOGFFHVSAHVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-4-10-24-18(17)25-13-15-8-11-26(12-9-15)19(27)28-14-16-5-2-1-3-6-16/h1-7,10,15H,8-9,11-14H2,(H,24,25).
What are the key properties of benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10111162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).