tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate

C22H30FN5O2 — CID 156875232

IUPACtert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
SMILESCc1nnc(Cc2ccc(F)cc2)c(N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)n1
InChIInChI=1S/C22H30FN5O2/c1-14-13-28(21(29)30-22(3,4)5)11-10-18(14)25-20-19(27-26-15(2)24-20)12-16-6-8-17(23)9-7-16/h6-9,14,18H,10-13H2,1-5H3,(H,24,25,26)/t14-,18-/m1/s1
InChIKeyOLHPMRPFFLGPHF-RDTXWAMCSA-N
MW415.51 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 156875232) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
PubChem CID156875232
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Nametert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
SMILESCc1nnc(Cc2ccc(F)cc2)c(N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)n1
InChIInChI=1S/C22H30FN5O2/c1-14-13-28(21(29)30-22(3,4)5)11-10-18(14)25-20-19(27-26-15(2)24-20)12-16-6-8-17(23)9-7-16/h6-9,14,18H,10-13H2,1-5H3,(H,24,25,26)/t14-,18-/m1/s1
InChIKeyOLHPMRPFFLGPHF-RDTXWAMCSA-N
XLogP3.97
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 156875468
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
CID 46916848
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate (CID 156875232) is tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate is Cc1nnc(Cc2ccc(F)cc2)c(N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)n1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is OLHPMRPFFLGPHF-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-14-13-28(21(29)30-22(3,4)5)11-10-18(14)25-20-19(27-26-15(2)24-20)12-16-6-8-17(23)9-7-16/h6-9,14,18H,10-13H2,1-5H3,(H,24,25,26)/t14-,18-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156875232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).