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

C60H62F6N4O4 — CID 131740512

IUPAC(1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1C[C@](O)(C(F)(F)F)CC[C@]21Cc1ccccc1
InChIInChI=1S/2C30H31F3N2O2/c2*1-20-26(11-6-16-34-20)35-27(36)23-12-13-25-22(17-23)9-5-10-24-19-29(37,30(31,32)33)15-14-28(24,25)18-21-7-3-2-4-8-21/h2*2-4,6-8,11-13,16-17,24,37H,5,9-10,14-15,18-19H2,1H3,(H,35,36)/t2*24-,28+,29-/m10/s1
InChIKeyVAUCDRQYXBZPPA-JNJQWTIMSA-N
MW1017.17 g/mol
LogP13.11
Rot. Bonds8

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

(1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 131740512) has the molecular formula C60H62F6N4O4 and a molecular weight of 1017.17 g/mol. Its IUPAC name is (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID131740512
Molecular FormulaC60H62F6N4O4
Molecular Weight1017.17 g/mol
Exact Mass1016.47
IUPAC Name(1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1C[C@](O)(C(F)(F)F)CC[C@]21Cc1ccccc1
InChIInChI=1S/2C30H31F3N2O2/c2*1-20-26(11-6-16-34-20)35-27(36)23-12-13-25-22(17-23)9-5-10-24-19-29(37,30(31,32)33)15-14-28(24,25)18-21-7-3-2-4-8-21/h2*2-4,6-8,11-13,16-17,24,37H,5,9-10,14-15,18-19H2,1H3,(H,35,36)/t2*24-,28+,29-/m10/s1
InChIKeyVAUCDRQYXBZPPA-JNJQWTIMSA-N
XLogP13.11
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.17
LogP ≤ 513.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 131740512) is (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@H]1C[C@](O)(C(F)(F)F)CC[C@]21Cc1ccccc1.
What is the InChIKey of (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is VAUCDRQYXBZPPA-JNJQWTIMSA-N. The full InChI is InChI=1S/2C30H31F3N2O2/c2*1-20-26(11-6-16-34-20)35-27(36)23-12-13-25-22(17-23)9-5-10-24-19-29(37,30(31,32)33)15-14-28(24,25)18-21-7-3-2-4-8-21/h2*2-4,6-8,11-13,16-17,24,37H,5,9-10,14-15,18-19H2,1H3,(H,35,36)/t2*24-,28+,29-/m10/s1.
What are the key properties of (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 1017.17 g/mol, XLogP of 13.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1S,11R,13R)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 131740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).