tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

C29H31F3N4O4 — CID 70228767

IUPACtert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCOc1ccc(-n2ccnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C29H31F3N4O4/c1-27(2,3)40-26(37)36-15-8-13-28(24(36)19-9-6-5-7-10-19)17-20(18-39-28)23-21(38-4)11-12-22(34-23)35-16-14-33-25(35)29(30,31)32/h5-7,9-12,14,16-17,24H,8,13,15,18H2,1-4H3/t24-,28+/m0/s1
InChIKeyYHUZXVCLLXYGON-RBJSKKJNSA-N
MW556.59 g/mol
LogP6.22
Rot. Bonds4

About tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (PubChem CID 70228767) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
PubChem CID70228767
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Nametert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCOc1ccc(-n2ccnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C29H31F3N4O4/c1-27(2,3)40-26(37)36-15-8-13-28(24(36)19-9-6-5-7-10-19)17-20(18-39-28)23-21(38-4)11-12-22(34-23)35-16-14-33-25(35)29(30,31)32/h5-7,9-12,14,16-17,24H,8,13,15,18H2,1-4H3/t24-,28+/m0/s1
InChIKeyYHUZXVCLLXYGON-RBJSKKJNSA-N
XLogP6.22
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (CID 70228767) is tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is COc1ccc(-n2ccnc2C(F)(F)F)nc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1.
What is the InChIKey of tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The InChIKey is YHUZXVCLLXYGON-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-27(2,3)40-26(37)36-15-8-13-28(24(36)19-9-6-5-7-10-19)17-20(18-39-28)23-21(38-4)11-12-22(34-23)35-16-14-33-25(35)29(30,31)32/h5-7,9-12,14,16-17,24H,8,13,15,18H2,1-4H3/t24-,28+/m0/s1.
What are the key properties of tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,10S)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is sourced from PubChem (CID 70228767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).