3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

C22H22F4N2O3 — CID 42453177

IUPAC3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESO=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F4N2O3/c23-17-5-1-15(2-6-17)13-21(12-10-20(30)28-21)11-9-19(29)27-14-16-3-7-18(8-4-16)31-22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)/t21-/m1/s1
InChIKeyRLRRGWYTLSLWNZ-OAQYLSRUSA-N
MW438.42 g/mol
LogP4.01
Rot. Bonds8

About 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 42453177) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID42453177
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESO=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F4N2O3/c23-17-5-1-15(2-6-17)13-21(12-10-20(30)28-21)11-9-19(29)27-14-16-3-7-18(8-4-16)31-22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)/t21-/m1/s1
InChIKeyRLRRGWYTLSLWNZ-OAQYLSRUSA-N
XLogP4.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 42440951
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
CID 45185306
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
N-[(4-fluorophenyl)methyl]-3-[(2R)-2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26278897
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42538319
3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 42168999
N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45247422
N-[(5-chlorothiophen-2-yl)methyl]-3-[(2S)-2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26358045
3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
CID 98568996
N-[2-(2-fluorophenyl)ethyl]-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 26403121
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 45191753

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (CID 42453177) is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is RLRRGWYTLSLWNZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c23-17-5-1-15(2-6-17)13-21(12-10-20(30)28-21)11-9-19(29)27-14-16-3-7-18(8-4-16)31-22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)/t21-/m1/s1.
What are the key properties of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 438.42 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 42453177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).