N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide

C23H16F5N3O5 — CID 14626951

IUPACN-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C23H16F5N3O5/c1-11-7-13(30-22(33)31-20(32)18-14(24)3-2-4-15(18)25)9-29-21(11)36-19(23(26,27)28)12-5-6-16-17(8-12)35-10-34-16/h2-9,19H,10H2,1H3,(H2,30,31,32,33)
InChIKeyIRBOMVQUWAZMRB-UHFFFAOYSA-N
MW509.39 g/mol
LogP5.04
Rot. Bonds5

About N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide

N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 14626951) has the molecular formula C23H16F5N3O5 and a molecular weight of 509.39 g/mol. Its IUPAC name is N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID14626951
Molecular FormulaC23H16F5N3O5
Molecular Weight509.39 g/mol
Exact Mass509.10
IUPAC NameN-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C23H16F5N3O5/c1-11-7-13(30-22(33)31-20(32)18-14(24)3-2-4-15(18)25)9-29-21(11)36-19(23(26,27)28)12-5-6-16-17(8-12)35-10-34-16/h2-9,19H,10H2,1H3,(H2,30,31,32,33)
InChIKeyIRBOMVQUWAZMRB-UHFFFAOYSA-N
XLogP5.04
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide (CID 14626951) is N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide is Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is IRBOMVQUWAZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3O5/c1-11-7-13(30-22(33)31-20(32)18-14(24)3-2-4-15(18)25)9-29-21(11)36-19(23(26,27)28)12-5-6-16-17(8-12)35-10-34-16/h2-9,19H,10H2,1H3,(H2,30,31,32,33).
What are the key properties of N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 509.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 14626951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).