3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide

C22H21ClF4N2O2 — CID 45238145

IUPAC3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H21ClF4N2O2/c23-17-5-1-14(2-6-17)12-21(10-8-20(31)29-21)9-7-19(30)28-13-15-3-4-16(11-18(15)24)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,28,30)(H,29,31)
InChIKeyKFXXKYJAVQUVGA-UHFFFAOYSA-N
MW456.87 g/mol
LogP4.79
Rot. Bonds7

About 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide

3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 45238145) has the molecular formula C22H21ClF4N2O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID45238145
Molecular FormulaC22H21ClF4N2O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H21ClF4N2O2/c23-17-5-1-14(2-6-17)12-21(10-8-20(31)29-21)9-7-19(30)28-13-15-3-4-16(11-18(15)24)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,28,30)(H,29,31)
InChIKeyKFXXKYJAVQUVGA-UHFFFAOYSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 45238145) is 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is KFXXKYJAVQUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2/c23-17-5-1-14(2-6-17)12-21(10-8-20(31)29-21)9-7-19(30)28-13-15-3-4-16(11-18(15)24)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,28,30)(H,29,31).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 456.87 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 45238145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).