tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane

C20H34F3N3O2 — CID 155735409

IUPACtert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H22F3N3O2.2C2H6/c1-15(2,3)24-14(23)22-8-4-5-12(22)10-21-13-7-6-11(9-20-13)16(17,18)19;2*1-2/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,20,21);2*1-2H3
InChIKeyIVCPVRLTDOKIOL-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.96
Rot. Bonds3

About tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 155735409) has the molecular formula C20H34F3N3O2 and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
PubChem CID155735409
Molecular FormulaC20H34F3N3O2
Molecular Weight405.51 g/mol
Exact Mass405.26
IUPAC Nametert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H22F3N3O2.2C2H6/c1-15(2,3)24-14(23)22-8-4-5-12(22)10-21-13-7-6-11(9-20-13)16(17,18)19;2*1-2/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,20,21);2*1-2H3
InChIKeyIVCPVRLTDOKIOL-UHFFFAOYSA-N
XLogP5.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 28819878
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane (CID 155735409) is tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is IVCPVRLTDOKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.2C2H6/c1-15(2,3)24-14(23)22-8-4-5-12(22)10-21-13-7-6-11(9-20-13)16(17,18)19;2*1-2/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,20,21);2*1-2H3.
What are the key properties of tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 405.51 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 155735409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).