N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide

C21H19F5N2O2 — CID 158209856

IUPACN-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
SMILESCC[C@H]1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)C1
InChIInChI=1S/C21H19F5N2O2/c1-2-12-7-8-28(11-12)20(30)21(25,26)15-9-13(3-5-16(15)22)19(29)27-14-4-6-17(23)18(24)10-14/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyWRWHUNRDPMWDID-LBPRGKRZSA-N
MW426.39 g/mol
LogP4.71
Rot. Bonds5

About N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide

N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide (PubChem CID 158209856) has the molecular formula C21H19F5N2O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
PubChem CID158209856
Molecular FormulaC21H19F5N2O2
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC NameN-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
SMILESCC[C@H]1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)C1
InChIInChI=1S/C21H19F5N2O2/c1-2-12-7-8-28(11-12)20(30)21(25,26)15-9-13(3-5-16(15)22)19(29)27-14-4-6-17(23)18(24)10-14/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyWRWHUNRDPMWDID-LBPRGKRZSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide (CID 158209856) is N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide is CC[C@H]1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is WRWHUNRDPMWDID-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F5N2O2/c1-2-12-7-8-28(11-12)20(30)21(25,26)15-9-13(3-5-16(15)22)19(29)27-14-4-6-17(23)18(24)10-14/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,27,29)/t12-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide?
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 426.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 158209856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).