N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

C22H16ClF5N2O2 — CID 126578710

IUPACN-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C22H16ClF5N2O2/c1-32-19-9-7-14(11-29-19)13-6-8-17(18(23)10-13)21(24,25)12-30-20(31)15-4-2-3-5-16(15)22(26,27)28/h2-11H,12H2,1H3,(H,30,31)
InChIKeyGQQBZFZLMUVFID-UHFFFAOYSA-N
MW470.83 g/mol
LogP5.95
Rot. Bonds6

About N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (PubChem CID 126578710) has the molecular formula C22H16ClF5N2O2 and a molecular weight of 470.83 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
PubChem CID126578710
Molecular FormulaC22H16ClF5N2O2
Molecular Weight470.83 g/mol
Exact Mass470.08
IUPAC NameN-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C22H16ClF5N2O2/c1-32-19-9-7-14(11-29-19)13-6-8-17(18(23)10-13)21(24,25)12-30-20(31)15-4-2-3-5-16(15)22(26,27)28/h2-11H,12H2,1H3,(H,30,31)
InChIKeyGQQBZFZLMUVFID-UHFFFAOYSA-N
XLogP5.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (CID 126578710) is N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is COc1ccc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cn1.
What is the InChIKey of N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is GQQBZFZLMUVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N2O2/c1-32-19-9-7-14(11-29-19)13-6-8-17(18(23)10-13)21(24,25)12-30-20(31)15-4-2-3-5-16(15)22(26,27)28/h2-11H,12H2,1H3,(H,30,31).
What are the key properties of N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 470.83 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126578710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).