benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H21F3N2O2 — CID 171968052

IUPACbenzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1CCC2
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-10-5-11-26-20(19)16-12-17-8-4-9-18(13-16)27(17)21(28)29-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyUHTJPOSYDPXMDM-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.45
Rot. Bonds3

About benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968052) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171968052
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namebenzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1CCC2
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-10-5-11-26-20(19)16-12-17-8-4-9-18(13-16)27(17)21(28)29-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyUHTJPOSYDPXMDM-UHFFFAOYSA-N
XLogP5.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968015
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967641
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968433
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967634
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968052) is benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1CCC2.
What is the InChIKey of benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is UHTJPOSYDPXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)19-10-5-11-26-20(19)16-12-17-8-4-9-18(13-16)27(17)21(28)29-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2.
What are the key properties of benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).