tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C19H22ClF3N4O3 — CID 178084642

IUPACtert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N=C(c1ccc(C(F)(F)F)nc1Cl)NC2=O
InChIInChI=1S/C19H22ClF3N4O3/c1-10-9-18(7-8-27(10)16(29)30-17(2,3)4)15(28)25-14(26-18)11-5-6-12(19(21,22)23)24-13(11)20/h5-6,10H,7-9H2,1-4H3,(H,25,26,28)/t10-,18+/m0/s1
InChIKeyYGNTVXQGENRQGA-XTZNXHDOSA-N
MW446.86 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 178084642) has the molecular formula C19H22ClF3N4O3 and a molecular weight of 446.86 g/mol. Its IUPAC name is tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID178084642
Molecular FormulaC19H22ClF3N4O3
Molecular Weight446.86 g/mol
Exact Mass446.13
IUPAC Nametert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N=C(c1ccc(C(F)(F)F)nc1Cl)NC2=O
InChIInChI=1S/C19H22ClF3N4O3/c1-10-9-18(7-8-27(10)16(29)30-17(2,3)4)15(28)25-14(26-18)11-5-6-12(19(21,22)23)24-13(11)20/h5-6,10H,7-9H2,1-4H3,(H,25,26,28)/t10-,18+/m0/s1
InChIKeyYGNTVXQGENRQGA-XTZNXHDOSA-N
XLogP3.79
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 178084642) is tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N=C(c1ccc(C(F)(F)F)nc1Cl)NC2=O.
What is the InChIKey of tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is YGNTVXQGENRQGA-XTZNXHDOSA-N. The full InChI is InChI=1S/C19H22ClF3N4O3/c1-10-9-18(7-8-27(10)16(29)30-17(2,3)4)15(28)25-14(26-18)11-5-6-12(19(21,22)23)24-13(11)20/h5-6,10H,7-9H2,1-4H3,(H,25,26,28)/t10-,18+/m0/s1.
What are the key properties of tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 446.86 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 178084642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).