tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate

C21H31F3N4O4 — CID 171557306

IUPACtert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)CC1
InChIInChI=1S/C21H31F3N4O4/c1-20(2,3)32-19(31)27-9-7-13(8-10-27)28-11-14(18(30)15(29)12-28)25-17-6-4-5-16(26-17)21(22,23)24/h4-6,13-15,18,29-30H,7-12H2,1-3H3,(H,25,26)/t14-,15-,18+/m0/s1
InChIKeySOQQATWLVLHOPP-RLFYNMQTSA-N
MW460.50 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 171557306) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID171557306
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Nametert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)CC1
InChIInChI=1S/C21H31F3N4O4/c1-20(2,3)32-19(31)27-9-7-13(8-10-27)28-11-14(18(30)15(29)12-28)25-17-6-4-5-16(26-17)21(22,23)24/h4-6,13-15,18,29-30H,7-12H2,1-3H3,(H,25,26)/t14-,15-,18+/m0/s1
InChIKeySOQQATWLVLHOPP-RLFYNMQTSA-N
XLogP2.32
TPSA98.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

[1-[6-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 71522477
6-(1-Oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745650
(3S)-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-3-ol
CID 171359887
4-[[(2S)-4-propan-2-ylmorpholin-2-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 57656888
tert-butyl (1S)-1-{(1S)-2-[(6-fluoro-2-pyridinyl)amino]-1-hydroxyethyl}pentylcarbamate
CID 58981715
tert-butyl (1S)-1-{(1R)-2-[(6-fluoro-2-pyridinyl)amino]-1-hydroxyethyl}pentylcarbamate
CID 58981758
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 59149875
tert-butyl (7S,8aS)-7-{[6-(trifluoromethyl)pyridin-2-yl]amino}hexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
CID 71547489
Tert-butyl (1-(6-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)carbamate
CID 72003635
4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 72529289
(3R,4R)-4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 87479675
(3S,4S)-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate (CID 171557306) is tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)CC1.
What is the InChIKey of tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SOQQATWLVLHOPP-RLFYNMQTSA-N. The full InChI is InChI=1S/C21H31F3N4O4/c1-20(2,3)32-19(31)27-9-7-13(8-10-27)28-11-14(18(30)15(29)12-28)25-17-6-4-5-16(26-17)21(22,23)24/h4-6,13-15,18,29-30H,7-12H2,1-3H3,(H,25,26)/t14-,15-,18+/m0/s1.
What are the key properties of tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171557306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).