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

C14H14F3IN2O2 — CID 155551147

IUPAC(2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1I
InChIInChI=1S/C14H14F3IN2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)18)14(15,16)17/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyKIVRPCQQDABUOC-JTQLQIEISA-N
MW426.18 g/mol
LogP2.55
Rot. Bonds3

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

(2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 155551147) has the molecular formula C14H14F3IN2O2 and a molecular weight of 426.18 g/mol. Its IUPAC name is (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID155551147
Molecular FormulaC14H14F3IN2O2
Molecular Weight426.18 g/mol
Exact Mass426.01
IUPAC Name(2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1I
InChIInChI=1S/C14H14F3IN2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)18)14(15,16)17/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyKIVRPCQQDABUOC-JTQLQIEISA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Gsk-1482160
CID 23649427
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
Smac peptido-mimetic 1
CID 11200722
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
L-valyl-L-proline benzylamide
CID 11645153
Ac-N(Bn)Gly-Val-Pro-Val-CF3
CID 73351831
Me-Ala-Val-Pro-NHBn
CID 25199558
(2S)-1-ethyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864951
(2S)-1-ethyl-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864952
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 155551147) is (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1I.
What is the InChIKey of (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is KIVRPCQQDABUOC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F3IN2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)18)14(15,16)17/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 426.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-iodo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 155551147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).