benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate

C25H20F4N2O3 — CID 122503457

IUPACbenzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESC=C(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C25H20F4N2O3/c1-15(25(27,28)29)21-22-18(12-20(30-21)17-8-10-19(26)11-9-17)13-24(2,34-22)31-23(32)33-14-16-6-4-3-5-7-16/h3-12H,1,13-14H2,2H3,(H,31,32)
InChIKeyUDVKQFQGPHTICC-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.04
Rot. Bonds5

About benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate

benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate (PubChem CID 122503457) has the molecular formula C25H20F4N2O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate
PubChem CID122503457
Molecular FormulaC25H20F4N2O3
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Namebenzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESC=C(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C25H20F4N2O3/c1-15(25(27,28)29)21-22-18(12-20(30-21)17-8-10-19(26)11-9-17)13-24(2,34-22)31-23(32)33-14-16-6-4-3-5-7-16/h3-12H,1,13-14H2,2H3,(H,31,32)
InChIKeyUDVKQFQGPHTICC-UHFFFAOYSA-N
XLogP6.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate (CID 122503457) is benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate is C=C(c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2)C(F)(F)F.
What is the InChIKey of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The InChIKey is UDVKQFQGPHTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3/c1-15(25(27,28)29)21-22-18(12-20(30-21)17-8-10-19(26)11-9-17)13-24(2,34-22)31-23(32)33-14-16-6-4-3-5-7-16/h3-12H,1,13-14H2,2H3,(H,31,32).
What are the key properties of benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate?
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate has a molecular weight of 472.44 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 122503457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).