tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate

C14H20ClF2N5O2 — CID 171763519

IUPACtert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate
SMILESCc1nc(N[C@H]2CN(C(=O)OC(C)(C)C)CCC2(F)F)nnc1Cl
InChIInChI=1S/C14H20ClF2N5O2/c1-8-10(15)20-21-11(18-8)19-9-7-22(6-5-14(9,16)17)12(23)24-13(2,3)4/h9H,5-7H2,1-4H3,(H,18,19,21)/t9-/m0/s1
InChIKeyBEEGKHJLHXPIAA-VIFPVBQESA-N
MW363.80 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate

tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 171763519) has the molecular formula C14H20ClF2N5O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate
PubChem CID171763519
Molecular FormulaC14H20ClF2N5O2
Molecular Weight363.80 g/mol
Exact Mass363.13
IUPAC Nametert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate
SMILESCc1nc(N[C@H]2CN(C(=O)OC(C)(C)C)CCC2(F)F)nnc1Cl
InChIInChI=1S/C14H20ClF2N5O2/c1-8-10(15)20-21-11(18-8)19-9-7-22(6-5-14(9,16)17)12(23)24-13(2,3)4/h9H,5-7H2,1-4H3,(H,18,19,21)/t9-/m0/s1
InChIKeyBEEGKHJLHXPIAA-VIFPVBQESA-N
XLogP2.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate (CID 171763519) is tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate is Cc1nc(N[C@H]2CN(C(=O)OC(C)(C)C)CCC2(F)F)nnc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is BEEGKHJLHXPIAA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20ClF2N5O2/c1-8-10(15)20-21-11(18-8)19-9-7-22(6-5-14(9,16)17)12(23)24-13(2,3)4/h9H,5-7H2,1-4H3,(H,18,19,21)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 363.80 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 171763519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).