tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C22H33F3N6O3 — CID 166704489

IUPACtert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N6O3/c1-14-12-30(18-26-10-16(11-27-18)22(23,24)25)13-15(2)31(14)19(32)28-17-6-8-29(9-7-17)20(33)34-21(3,4)5/h10-11,14-15,17H,6-9,12-13H2,1-5H3,(H,28,32)/t14-,15+
InChIKeyNKOQAEJLKTTXSY-GASCZTMLSA-N
MW486.54 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 166704489) has the molecular formula C22H33F3N6O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID166704489
Molecular FormulaC22H33F3N6O3
Molecular Weight486.54 g/mol
Exact Mass486.26
IUPAC Nametert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N6O3/c1-14-12-30(18-26-10-16(11-27-18)22(23,24)25)13-15(2)31(14)19(32)28-17-6-8-29(9-7-17)20(33)34-21(3,4)5/h10-11,14-15,17H,6-9,12-13H2,1-5H3,(H,28,32)/t14-,15+
InChIKeyNKOQAEJLKTTXSY-GASCZTMLSA-N
XLogP3.50
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

US11033539, Cpd. No. 6-39
CID 162370264
US11033539, Cpd. No. 21-8
CID 162146805
US11033539, Cpd. No. 21-6
CID 162370379
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
tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
CID 100717989
Ethyl 4-[(2-tert-butylpyrimidin-5-yl)methylamino]piperidine-1-carboxylate
CID 121554595
4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide
CID 49123245
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
1-[4-[5-[2-Amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 58228454
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723
tert-Butyl 2-(((5-fluoropyrimidin-2-yl)amino)methyl)pyrrolidine-1-carboxylate
CID 60137513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 166704489) is tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is NKOQAEJLKTTXSY-GASCZTMLSA-N. The full InChI is InChI=1S/C22H33F3N6O3/c1-14-12-30(18-26-10-16(11-27-18)22(23,24)25)13-15(2)31(14)19(32)28-17-6-8-29(9-7-17)20(33)34-21(3,4)5/h10-11,14-15,17H,6-9,12-13H2,1-5H3,(H,28,32)/t14-,15+.
What are the key properties of tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166704489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).