tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

C16H21F5N4O2 — CID 134542923

IUPACtert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1
InChIInChI=1S/C16H21F5N4O2/c1-14(2,3)27-13(26)25-5-4-10(15(17,18)9-25)6-22-12-23-7-11(8-24-12)16(19,20)21/h7-8,10H,4-6,9H2,1-3H3,(H,22,23,24)/t10-/m0/s1
InChIKeyZMLRPQIFGPRQFD-JTQLQIEISA-N
MW396.36 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 134542923) has the molecular formula C16H21F5N4O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID134542923
Molecular FormulaC16H21F5N4O2
Molecular Weight396.36 g/mol
Exact Mass396.16
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1
InChIInChI=1S/C16H21F5N4O2/c1-14(2,3)27-13(26)25-5-4-10(15(17,18)9-25)6-22-12-23-7-11(8-24-12)16(19,20)21/h7-8,10H,4-6,9H2,1-3H3,(H,22,23,24)/t10-/m0/s1
InChIKeyZMLRPQIFGPRQFD-JTQLQIEISA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US11142526, Example 67
CID 137533105
Tert-butyl 4-[[(2-aminopyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 49857007
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)pivalamide
CID 91814074
1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
CID 95197065
Ethyl 4-[(2-tert-butylpyrimidin-5-yl)methylamino]piperidine-1-carboxylate
CID 121554595
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
4-[[(5-Fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22135677
Tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 57990280
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 134542923) is tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZMLRPQIFGPRQFD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F5N4O2/c1-14(2,3)27-13(26)25-5-4-10(15(17,18)9-25)6-22-12-23-7-11(8-24-12)16(19,20)21/h7-8,10H,4-6,9H2,1-3H3,(H,22,23,24)/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).