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

C28H35F3N2O2 — CID 66549928

IUPAC(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-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]1C[C@@](O)(CC(C)C)CC[C@@]21CC(F)(F)F
InChIInChI=1S/C28H35F3N2O2/c1-18(2)15-26(35)11-12-27(17-28(29,30)31)22(16-26)7-4-6-20-14-21(9-10-23(20)27)25(34)33-24-8-5-13-32-19(24)3/h5,8-10,13-14,18,22,35H,4,6-7,11-12,15-17H2,1-3H3,(H,33,34)/t22-,26-,27-/m0/s1
InChIKeyAVBSXMQSPVUWFK-CAVYSCNFSA-N
MW488.59 g/mol
LogP6.75
Rot. Bonds5

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

(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 66549928) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID66549928
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-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]1C[C@@](O)(CC(C)C)CC[C@@]21CC(F)(F)F
InChIInChI=1S/C28H35F3N2O2/c1-18(2)15-26(35)11-12-27(17-28(29,30)31)22(16-26)7-4-6-20-14-21(9-10-23(20)27)25(34)33-24-8-5-13-32-19(24)3/h5,8-10,13-14,18,22,35H,4,6-7,11-12,15-17H2,1-3H3,(H,33,34)/t22-,26-,27-/m0/s1
InChIKeyAVBSXMQSPVUWFK-CAVYSCNFSA-N
XLogP6.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-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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Frequently Asked Questions

What is the IUPAC name of (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 66549928) is (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-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 (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-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]1C[C@@](O)(CC(C)C)CC[C@@]21CC(F)(F)F.
What is the InChIKey of (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is AVBSXMQSPVUWFK-CAVYSCNFSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-18(2)15-26(35)11-12-27(17-28(29,30)31)22(16-26)7-4-6-20-14-21(9-10-23(20)27)25(34)33-24-8-5-13-32-19(24)3/h5,8-10,13-14,18,22,35H,4,6-7,11-12,15-17H2,1-3H3,(H,33,34)/t22-,26-,27-/m0/s1.
What are the key properties of (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 66549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).