(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H23F3N6O3 — CID 130437499

IUPAC(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2c(n1)N(C(=O)Nc1cccc(-c3cnco3)c1)[C@@H]1CN2C[C@H]1O)C(F)(F)F
InChIInChI=1S/C26H23F3N6O3/c1-15(8-17(10-30-2)26(27,28)29)19-6-7-20-24(33-19)35(21-12-34(20)13-22(21)36)25(37)32-18-5-3-4-16(9-18)23-11-31-14-38-23/h3-11,14,21-22,36H,2,12-13H2,1H3,(H,32,37)/b15-8+,17-10+/t21-,22-/m1/s1
InChIKeyRKFQEFCEHBPEFN-ZZMWQHEVSA-N
MW524.50 g/mol
LogP4.89
Rot. Bonds5

About (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 130437499) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID130437499
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2c(n1)N(C(=O)Nc1cccc(-c3cnco3)c1)[C@@H]1CN2C[C@H]1O)C(F)(F)F
InChIInChI=1S/C26H23F3N6O3/c1-15(8-17(10-30-2)26(27,28)29)19-6-7-20-24(33-19)35(21-12-34(20)13-22(21)36)25(37)32-18-5-3-4-16(9-18)23-11-31-14-38-23/h3-11,14,21-22,36H,2,12-13H2,1H3,(H,32,37)/b15-8+,17-10+/t21-,22-/m1/s1
InChIKeyRKFQEFCEHBPEFN-ZZMWQHEVSA-N
XLogP4.89
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124585
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124603
5-(3-fluorophenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974384
(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293382
(9S)-5-(2-methyl-4-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969310
3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]but-2-enamide
CID 47353684
1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437323
10-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130437267
(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969440
N-[3-(1,3-oxazol-5-yl)phenyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103337290
N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675865

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 130437499) is (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C=N/C=C(\C=C(/C)c1ccc2c(n1)N(C(=O)Nc1cccc(-c3cnco3)c1)[C@@H]1CN2C[C@H]1O)C(F)(F)F.
What is the InChIKey of (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RKFQEFCEHBPEFN-ZZMWQHEVSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-15(8-17(10-30-2)26(27,28)29)19-6-7-20-24(33-19)35(21-12-34(20)13-22(21)36)25(37)32-18-5-3-4-16(9-18)23-11-31-14-38-23/h3-11,14,21-22,36H,2,12-13H2,1H3,(H,32,37)/b15-8+,17-10+/t21-,22-/m1/s1.
What are the key properties of (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-hydroxy-5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130437499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).