N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C16H13F3IN3O2S — CID 112819294

IUPACN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(I)cc2)cs1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H13F3IN3O2S/c17-16(18,19)8-23-6-10(5-13(23)24)14(25)22-15-21-12(7-26-15)9-1-3-11(20)4-2-9/h1-4,7,10H,5-6,8H2,(H,21,22,25)
InChIKeyIASAVXGXEGZOGY-UHFFFAOYSA-N
MW495.26 g/mol
LogP3.76
Rot. Bonds4

About N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 112819294) has the molecular formula C16H13F3IN3O2S and a molecular weight of 495.26 g/mol. Its IUPAC name is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID112819294
Molecular FormulaC16H13F3IN3O2S
Molecular Weight495.26 g/mol
Exact Mass494.97
IUPAC NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(I)cc2)cs1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H13F3IN3O2S/c17-16(18,19)8-23-6-10(5-13(23)24)14(25)22-15-21-12(7-26-15)9-1-3-11(20)4-2-9/h1-4,7,10H,5-6,8H2,(H,21,22,25)
InChIKeyIASAVXGXEGZOGY-UHFFFAOYSA-N
XLogP3.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-oxo-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 60604654
1-(2-methoxyethyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 108747681
(3R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8747521
(3R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9398778
1-(furan-2-ylmethyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4880978
5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60549611
1-(2-methoxyethyl)-5-oxo-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 112816775
(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
1-[(4-methylphenyl)methyl]-5-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 16550159
ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55605678
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16550890
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 112819294) is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1nc(-c2ccc(I)cc2)cs1)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is IASAVXGXEGZOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN3O2S/c17-16(18,19)8-23-6-10(5-13(23)24)14(25)22-15-21-12(7-26-15)9-1-3-11(20)4-2-9/h1-4,7,10H,5-6,8H2,(H,21,22,25).
What are the key properties of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 495.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 112819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).