tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride

C27H37ClF6N6O2 — CID 158175517

IUPACtert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(NC2CC[NH2+]CC2)nc1.[Cl-]
InChIInChI=1S/C16H22F3N3O2.C11H14F3N3.ClH/c1-15(2,3)24-14(23)22-8-6-12(7-9-22)21-13-5-4-11(10-20-13)16(17,18)19;12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9;/h4-5,10,12H,6-9H2,1-3H3,(H,20,21);1-2,7,9,15H,3-6H2,(H,16,17);1H
InChIKeySFGRQCHKCPVIGV-UHFFFAOYSA-N
MW627.07 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride

tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride (PubChem CID 158175517) has the molecular formula C27H37ClF6N6O2 and a molecular weight of 627.07 g/mol. Its IUPAC name is tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride.

Molecular Properties

Compound Nametert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
PubChem CID158175517
Molecular FormulaC27H37ClF6N6O2
Molecular Weight627.07 g/mol
Exact Mass626.26
IUPAC Nametert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(NC2CC[NH2+]CC2)nc1.[Cl-]
InChIInChI=1S/C16H22F3N3O2.C11H14F3N3.ClH/c1-15(2,3)24-14(23)22-8-6-12(7-9-22)21-13-5-4-11(10-20-13)16(17,18)19;12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9;/h4-5,10,12H,6-9H2,1-3H3,(H,20,21);1-2,7,9,15H,3-6H2,(H,16,17);1H
InChIKeySFGRQCHKCPVIGV-UHFFFAOYSA-N
XLogP2.15
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.07
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
CID 159517024
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 178004624
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride?
The IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride (CID 158175517) is tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride.
What is the SMILES notation for tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride?
The canonical SMILES for tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride is CC(C)(C)OC(=O)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(NC2CC[NH2+]CC2)nc1.[Cl-].
What is the InChIKey of tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride?
The InChIKey is SFGRQCHKCPVIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.C11H14F3N3.ClH/c1-15(2,3)24-14(23)22-8-6-12(7-9-22)21-13-5-4-11(10-20-13)16(17,18)19;12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9;/h4-5,10,12H,6-9H2,1-3H3,(H,20,21);1-2,7,9,15H,3-6H2,(H,16,17);1H.
What are the key properties of tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride?
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride has a molecular weight of 627.07 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride is sourced from PubChem (CID 158175517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).