(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

C23H18ClF6NO2 — CID 51666026

IUPAC(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
SMILESO=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C23H18ClF6NO2/c24-14-7-15-17-9-1-2-10(3-9)18(17)19(31-20(15)16(8-14)21(32)33)11-4-12(22(25,26)27)6-13(5-11)23(28,29)30/h4-10,17-19,31H,1-3H2,(H,32,33)/t9-,10+,17+,18+,19+/m0/s1
InChIKeyRDFIXTNXKOUBJW-LXWQIJBXSA-N
MW489.84 g/mol
LogP7.37
Rot. Bonds2

About (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

(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 (PubChem CID 51666026) has the molecular formula C23H18ClF6NO2 and a molecular weight of 489.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51666026
Molecular FormulaC23H18ClF6NO2
Molecular Weight489.84 g/mol
Exact Mass489.09
IUPAC Name(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
SMILESO=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C23H18ClF6NO2/c24-14-7-15-17-9-1-2-10(3-9)18(17)19(31-20(15)16(8-14)21(32)33)11-4-12(22(25,26)27)6-13(5-11)23(28,29)30/h4-10,17-19,31H,1-3H2,(H,32,33)/t9-,10+,17+,18+,19+/m0/s1
InChIKeyRDFIXTNXKOUBJW-LXWQIJBXSA-N
XLogP7.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1cc(Cl)cc2c1N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of (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?
The InChIKey is RDFIXTNXKOUBJW-LXWQIJBXSA-N. The full InChI is InChI=1S/C23H18ClF6NO2/c24-14-7-15-17-9-1-2-10(3-9)18(17)19(31-20(15)16(8-14)21(32)33)11-4-12(22(25,26)27)6-13(5-11)23(28,29)30/h4-10,17-19,31H,1-3H2,(H,32,33)/t9-,10+,17+,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.84 g/mol, XLogP of 7.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51666026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).