(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C48H50F6N4O4 — CID 86671218

IUPAC(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1CC(=O)CC[C@]21CC(F)(F)F.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1CC(=O)CC[C@@]21CC(F)(F)F
InChIInChI=1S/2C24H25F3N2O2/c2*1-15-21(6-3-11-28-15)29-22(31)17-7-8-20-16(12-17)4-2-5-18-13-19(30)9-10-23(18,20)14-24(25,26)27/h2*3,6-8,11-12,18H,2,4-5,9-10,13-14H2,1H3,(H,29,31)/t2*18-,23-/m10/s1
InChIKeyKYVVAAAIVPXMAO-USVWOMGCSA-N
MW860.94 g/mol
LogP11.08
Rot. Bonds6

About (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 86671218) has the molecular formula C48H50F6N4O4 and a molecular weight of 860.94 g/mol. Its IUPAC name is (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID86671218
Molecular FormulaC48H50F6N4O4
Molecular Weight860.94 g/mol
Exact Mass860.37
IUPAC Name(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1CC(=O)CC[C@]21CC(F)(F)F.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1CC(=O)CC[C@@]21CC(F)(F)F
InChIInChI=1S/2C24H25F3N2O2/c2*1-15-21(6-3-11-28-15)29-22(31)17-7-8-20-16(12-17)4-2-5-18-13-19(30)9-10-23(18,20)14-24(25,26)27/h2*3,6-8,11-12,18H,2,4-5,9-10,13-14H2,1H3,(H,29,31)/t2*18-,23-/m10/s1
InChIKeyKYVVAAAIVPXMAO-USVWOMGCSA-N
XLogP11.08
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide with MolForge

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Related Compounds

(4bS,7R,8aR)-4b,5,6,7,8,8a,9,10-Octahydro-7-hydroxy-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(trifluoromethyl)-2-phenanthrenecarboxamide
CID 24873449
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46178859
US10251893, Cpd 104
CID 58447881
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)pyridine-2-carboxamide
CID 59226397
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 59226415
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226423
N-(4-((1R,3R,5S)-3-amino-5-methyl-4-oxocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 72549148
N-((R)-3-(4-Fluorophenyl)-1-((S)-4-((S)-1-(methylamino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-3-oxo-2-propylpiperazin-1-yl)-1-oxopropan-2-yl)picolinamide
CID 25132867
N-[4-(4-naphthalen-1-ylpiperidin-1-yl)butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44532640
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3-pyridin-3-ylbenzoyl)amino]benzamide
CID 137634751

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 86671218) is (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1CC(=O)CC[C@]21CC(F)(F)F.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1CC(=O)CC[C@@]21CC(F)(F)F.
What is the InChIKey of (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is KYVVAAAIVPXMAO-USVWOMGCSA-N. The full InChI is InChI=1S/2C24H25F3N2O2/c2*1-15-21(6-3-11-28-15)29-22(31)17-7-8-20-16(12-17)4-2-5-18-13-19(30)9-10-23(18,20)14-24(25,26)27/h2*3,6-8,11-12,18H,2,4-5,9-10,13-14H2,1H3,(H,29,31)/t2*18-,23-/m10/s1.
What are the key properties of (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 860.94 g/mol, XLogP of 11.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11S)-N-(2-methyl-3-pyridinyl)-13-oxo-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 86671218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).