1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one

C28H28F3N5O4 — CID 176942454

IUPAC1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2nn(-c3ccc(C(C)C)cc3)c3c2C(C1)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC3
InChIInChI=1S/C28H28F3N5O4/c1-4-23(38)34-11-12-40-26-24-20(36(33-26)19-7-5-17(6-8-19)16(2)3)9-10-35(21(24)15-34)27(39)18-13-22(37)25(32-14-18)28(29,30)31/h4-8,13-14,16,21,37H,1,9-12,15H2,2-3H3
InChIKeyXMUQZHYVWFOFLT-UHFFFAOYSA-N
MW555.56 g/mol
LogP4.26
Rot. Bonds4

About 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one

1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one (PubChem CID 176942454) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one
PubChem CID176942454
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2nn(-c3ccc(C(C)C)cc3)c3c2C(C1)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC3
InChIInChI=1S/C28H28F3N5O4/c1-4-23(38)34-11-12-40-26-24-20(36(33-26)19-7-5-17(6-8-19)16(2)3)9-10-35(21(24)15-34)27(39)18-13-22(37)25(32-14-18)28(29,30)31/h4-8,13-14,16,21,37H,1,9-12,15H2,2-3H3
InChIKeyXMUQZHYVWFOFLT-UHFFFAOYSA-N
XLogP4.26
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one (CID 176942454) is 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2nn(-c3ccc(C(C)C)cc3)c3c2C(C1)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC3.
What is the InChIKey of 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one?
The InChIKey is XMUQZHYVWFOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-4-23(38)34-11-12-40-26-24-20(36(33-26)19-7-5-17(6-8-19)16(2)3)9-10-35(21(24)15-34)27(39)18-13-22(37)25(32-14-18)28(29,30)31/h4-8,13-14,16,21,37H,1,9-12,15H2,2-3H3.
What are the key properties of 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one?
1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one has a molecular weight of 555.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one is sourced from PubChem (CID 176942454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).