(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C21H18F6N2O2 — CID 93018032

IUPAC(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)16-6-14(7-17(9-16)21(25,26)27)11-29-12-15(8-18(29)30)19(31)28-10-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,28,31)/t15-/m0/s1
InChIKeyDREJRQFQRWDCNI-HNNXBMFYSA-N
MW444.38 g/mol
LogP4.39
Rot. Bonds5

About (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 93018032) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID93018032
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)16-6-14(7-17(9-16)21(25,26)27)11-29-12-15(8-18(29)30)19(31)28-10-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,28,31)/t15-/m0/s1
InChIKeyDREJRQFQRWDCNI-HNNXBMFYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 46109844
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
N-[(3-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738809
N-(furan-3-ylmethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55839182
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 46172075
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 93018072
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55758677
5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55855211
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 93018032) is (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccccc1)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DREJRQFQRWDCNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c22-20(23,24)16-6-14(7-17(9-16)21(25,26)27)11-29-12-15(8-18(29)30)19(31)28-10-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,28,31)/t15-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).