N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

C20H10ClF5N2O3 — CID 54579318

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H10ClF5N2O3/c21-14-8-16-15(30-20(25,26)31-16)7-12(14)10-5-6-17(27-9-10)28-18(29)11-3-1-2-4-13(11)19(22,23)24/h1-9H,(H,27,28,29)
InChIKeyGCDPWWVBDVZWBM-UHFFFAOYSA-N
MW456.75 g/mol
LogP5.99
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 54579318) has the molecular formula C20H10ClF5N2O3 and a molecular weight of 456.75 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID54579318
Molecular FormulaC20H10ClF5N2O3
Molecular Weight456.75 g/mol
Exact Mass456.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H10ClF5N2O3/c21-14-8-16-15(30-20(25,26)31-16)7-12(14)10-5-6-17(27-9-10)28-18(29)11-3-1-2-4-13(11)19(22,23)24/h1-9H,(H,27,28,29)
InChIKeyGCDPWWVBDVZWBM-UHFFFAOYSA-N
XLogP5.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (CID 54579318) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is GCDPWWVBDVZWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N2O3/c21-14-8-16-15(30-20(25,26)31-16)7-12(14)10-5-6-17(27-9-10)28-18(29)11-3-1-2-4-13(11)19(22,23)24/h1-9H,(H,27,28,29).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 456.75 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 54579318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).