tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate

C18H26F3N3O2 — CID 129013215

IUPACtert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate
SMILESCc1cnc(C(F)(F)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H26F3N3O2/c1-12-9-14(19)15(22-10-12)18(20,21)11-24-7-5-13(6-8-24)23-16(25)26-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3,(H,23,25)
InChIKeyBFNIKMMVPYCRCG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate (PubChem CID 129013215) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate
PubChem CID129013215
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate
SMILESCc1cnc(C(F)(F)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H26F3N3O2/c1-12-9-14(19)15(22-10-12)18(20,21)11-24-7-5-13(6-8-24)23-16(25)26-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3,(H,23,25)
InChIKeyBFNIKMMVPYCRCG-UHFFFAOYSA-N
XLogP3.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-(pyridin-2-yl)piperazine-1-carboxylate
CID 72210356
Tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate
CID 56658512
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56662300
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
Tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56669048
tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate
CID 56672509
Tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
CID 56675761
Tert-butyl 3-[[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]azetidine-1-carboxylate
CID 56682773
tert-Butyl 4-((pyridin-4-ylmethyl)amino)piperidine-1-carboxylate
CID 2761047
1-Boc-4-[(pyridin-3-ylmethyl)amino]piperidine
CID 2761049
Tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate
CID 4990080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate (CID 129013215) is tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate is Cc1cnc(C(F)(F)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is BFNIKMMVPYCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-12-9-14(19)15(22-10-12)18(20,21)11-24-7-5-13(6-8-24)23-16(25)26-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 129013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).