(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide

C18H22ClF3N2O2 — CID 67460075

IUPAC(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H22ClF3N2O2/c1-17(2,3)10-24-13(7-8-14(24)25)16(26)23-9-11-5-4-6-12(15(11)19)18(20,21)22/h4-6,13H,7-10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyMKGPGUJIIFWSDH-ZDUSSCGKSA-N
MW390.83 g/mol
LogP4.01
Rot. Bonds4

About (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 67460075) has the molecular formula C18H22ClF3N2O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID67460075
Molecular FormulaC18H22ClF3N2O2
Molecular Weight390.83 g/mol
Exact Mass390.13
IUPAC Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H22ClF3N2O2/c1-17(2,3)10-24-13(7-8-14(24)25)16(26)23-9-11-5-4-6-12(15(11)19)18(20,21)22/h4-6,13H,7-10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyMKGPGUJIIFWSDH-ZDUSSCGKSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide (CID 67460075) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide is CC(C)(C)CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MKGPGUJIIFWSDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClF3N2O2/c1-17(2,3)10-24-13(7-8-14(24)25)16(26)23-9-11-5-4-6-12(15(11)19)18(20,21)22/h4-6,13H,7-10H2,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 390.83 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67460075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).