(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

C22H20F3NO2 — CID 99736537

IUPAC(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)/t11-,12+,18+,19+,20-/m1/s1
InChIKeyKWRGCTBNJCAWIA-NQJLJZTISA-N
MW387.40 g/mol
LogP5.70
Rot. Bonds2

About (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

(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 (PubChem CID 99736537) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99736537
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)/t11-,12+,18+,19+,20-/m1/s1
InChIKeyKWRGCTBNJCAWIA-NQJLJZTISA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(1S,2R,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776218
(1S,2R,10R,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(1S,2R,10S,11S,12S)-10-phenyl-N-[4-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126271819
(1S,2R,10S,11S,12S)-10-[2-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126008772
(1S,2R,10S,11S,12S)-10-(4-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780917
(1S,2R,10R,11R,12S)-N-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
(1S,2R,10S,11R,12S)-10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780677
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 44754724
4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124828675
(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of (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?
The InChIKey is KWRGCTBNJCAWIA-NQJLJZTISA-N. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)/t11-,12+,18+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.40 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99736537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).