(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

C22H19F3NO2- — CID 11906507

IUPAC(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESO=C([O-])c1cccc2c1N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(27)28)20(15)26-19/h1-6,10-12,17-19,26H,7-9H2,(H,27,28)/p-1/t11-,12+,17+,18+,19-/m0/s1
InChIKeyMTSJXIFTQHGXLS-JVSQDISJSA-M
MW386.39 g/mol
LogP4.37
Rot. Bonds2

About (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (PubChem CID 11906507) has the molecular formula C22H19F3NO2- and a molecular weight of 386.39 g/mol. Its IUPAC name is (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.

Molecular Properties

Compound Name(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
PubChem CID11906507
Molecular FormulaC22H19F3NO2-
Molecular Weight386.39 g/mol
Exact Mass386.14
IUPAC Name(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESO=C([O-])c1cccc2c1N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(27)28)20(15)26-19/h1-6,10-12,17-19,26H,7-9H2,(H,27,28)/p-1/t11-,12+,17+,18+,19-/m0/s1
InChIKeyMTSJXIFTQHGXLS-JVSQDISJSA-M
XLogP4.37
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate with MolForge

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Related Compounds

10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
CID 3292522
(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 11880039
(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124772879
(1R,2R,10S,11S,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 99736537
(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 7114562
(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832275
(1S,2S,10R,11R,12R)-10-(3-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11895070
(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124780356
4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780387
(1S,2S,10S,11R,12R)-10-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 51666026
(1S,2S,10S,11S,12R)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11906517
4-[(1S,2S,10R,11R,12S)-7-fluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780427

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The IUPAC name of (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (CID 11906507) is (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.
What is the SMILES notation for (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The canonical SMILES for (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is O=C([O-])c1cccc2c1N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The InChIKey is MTSJXIFTQHGXLS-JVSQDISJSA-M. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(27)28)20(15)26-19/h1-6,10-12,17-19,26H,7-9H2,(H,27,28)/p-1/t11-,12+,17+,18+,19-/m0/s1.
What are the key properties of (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate has a molecular weight of 386.39 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is sourced from PubChem (CID 11906507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).