N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C24H25F3N4OS — CID 58866920

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3cnc(Cc4cccc(C(F)(F)F)c4)s3)cc2)C1
InChIInChI=1S/C24H25F3N4OS/c1-30(2)20-10-11-31(15-20)19-8-6-18(7-9-19)29-23(32)21-14-28-22(33-21)13-16-4-3-5-17(12-16)24(25,26)27/h3-9,12,14,20H,10-11,13,15H2,1-2H3,(H,29,32)
InChIKeyLALMTUODWZBWLK-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.15
Rot. Bonds6

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 58866920) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID58866920
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3cnc(Cc4cccc(C(F)(F)F)c4)s3)cc2)C1
InChIInChI=1S/C24H25F3N4OS/c1-30(2)20-10-11-31(15-20)19-8-6-18(7-9-19)29-23(32)21-14-28-22(33-21)13-16-4-3-5-17(12-16)24(25,26)27/h3-9,12,14,20H,10-11,13,15H2,1-2H3,(H,29,32)
InChIKeyLALMTUODWZBWLK-UHFFFAOYSA-N
XLogP5.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 58866920) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)c3cnc(Cc4cccc(C(F)(F)F)c4)s3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LALMTUODWZBWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-30(2)20-10-11-31(15-20)19-8-6-18(7-9-19)29-23(32)21-14-28-22(33-21)13-16-4-3-5-17(12-16)24(25,26)27/h3-9,12,14,20H,10-11,13,15H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58866920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).