(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol

C28H35F3N2O — CID 102481296

IUPAC(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(C(F)(F)F)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H35F3N2O/c1-16-25-24(32-33(16)19-7-4-17(5-8-19)28(29,30)31)15-23-21-9-6-18-14-20(34)10-12-26(18,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,34H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKeyBTQDXNBBBIHNQB-XLHAFHAMSA-N
MW472.60 g/mol
LogP6.82
Rot. Bonds1

About (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol

(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (PubChem CID 102481296) has the molecular formula C28H35F3N2O and a molecular weight of 472.60 g/mol. Its IUPAC name is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.

Molecular Properties

Compound Name(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
PubChem CID102481296
Molecular FormulaC28H35F3N2O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(C(F)(F)F)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H35F3N2O/c1-16-25-24(32-33(16)19-7-4-17(5-8-19)28(29,30)31)15-23-21-9-6-18-14-20(34)10-12-26(18,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,34H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKeyBTQDXNBBBIHNQB-XLHAFHAMSA-N
XLogP6.82
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (CID 102481296) is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.
What is the SMILES notation for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The canonical SMILES for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is C[C@H]1[C@H]2C(=NN1c1ccc(C(F)(F)F)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The InChIKey is BTQDXNBBBIHNQB-XLHAFHAMSA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-16-25-24(32-33(16)19-7-4-17(5-8-19)28(29,30)31)15-23-21-9-6-18-14-20(34)10-12-26(18,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,34H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol has a molecular weight of 472.60 g/mol, XLogP of 6.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is sourced from PubChem (CID 102481296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).