1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H15ClF3N3O2S — CID 55597555

IUPAC1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O2S/c19-13-5-3-11(10-12(13)18(20,21)22)4-6-15(26)25-8-1-2-14(25)16(27)24-17-23-7-9-28-17/h3-7,9-10,14H,1-2,8H2,(H,23,24,27)/b6-4+
InChIKeyDISBKLDGYRYEJW-GQCTYLIASA-N
MW429.85 g/mol
LogP4.46
Rot. Bonds4

About 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55597555) has the molecular formula C18H15ClF3N3O2S and a molecular weight of 429.85 g/mol. Its IUPAC name is 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55597555
Molecular FormulaC18H15ClF3N3O2S
Molecular Weight429.85 g/mol
Exact Mass429.05
IUPAC Name1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O2S/c19-13-5-3-11(10-12(13)18(20,21)22)4-6-15(26)25-8-1-2-14(25)16(27)24-17-23-7-9-28-17/h3-7,9-10,14H,1-2,8H2,(H,23,24,27)/b6-4+
InChIKeyDISBKLDGYRYEJW-GQCTYLIASA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597133
1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134034740
1-[(E)-3-naphthalen-1-ylprop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134037190
(2R)-1-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 169002572
1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55760566
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
1-[3-(3-methylphenyl)propanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 154802314
(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94131947

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55597555) is 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)C1CCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is DISBKLDGYRYEJW-GQCTYLIASA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S/c19-13-5-3-11(10-12(13)18(20,21)22)4-6-15(26)25-8-1-2-14(25)16(27)24-17-23-7-9-28-17/h3-7,9-10,14H,1-2,8H2,(H,23,24,27)/b6-4+.
What are the key properties of 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 429.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55597555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).