4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile

C20H10ClF9N2O — CID 87158553

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C20H10ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8H,3-4H2
InChIKeyUFAMPOGIBFRVMP-UHFFFAOYSA-N
MW500.75 g/mol
LogP6.49
Rot. Bonds2

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile

4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 87158553) has the molecular formula C20H10ClF9N2O and a molecular weight of 500.75 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID87158553
Molecular FormulaC20H10ClF9N2O
Molecular Weight500.75 g/mol
Exact Mass500.03
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C20H10ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8H,3-4H2
InChIKeyUFAMPOGIBFRVMP-UHFFFAOYSA-N
XLogP6.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile (CID 87158553) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is UFAMPOGIBFRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8H,3-4H2.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 500.75 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 87158553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).