N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

C25H21F3N4OS — CID 89033944

IUPACN-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ncc(CN2CCCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H21F3N4OS/c26-25(27,28)18-7-3-6-17(13-18)20-8-4-5-16-9-10-21(30-22(16)20)23(33)31-24-29-14-19(34-24)15-32-11-1-2-12-32/h3-10,13-14H,1-2,11-12,15H2,(H,29,31,33)
InChIKeyJNVJRALAQRLNEP-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.23
Rot. Bonds5

About N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (PubChem CID 89033944) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
PubChem CID89033944
Molecular FormulaC25H21F3N4OS
Molecular Weight482.53 g/mol
Exact Mass482.14
IUPAC NameN-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ncc(CN2CCCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H21F3N4OS/c26-25(27,28)18-7-3-6-17(13-18)20-8-4-5-16-9-10-21(30-22(16)20)23(33)31-24-29-14-19(34-24)15-32-11-1-2-12-32/h3-10,13-14H,1-2,11-12,15H2,(H,29,31,33)
InChIKeyJNVJRALAQRLNEP-UHFFFAOYSA-N
XLogP6.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (CID 89033944) is N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is O=C(Nc1ncc(CN2CCCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is JNVJRALAQRLNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c26-25(27,28)18-7-3-6-17(13-18)20-8-4-5-16-9-10-21(30-22(16)20)23(33)31-24-29-14-19(34-24)15-32-11-1-2-12-32/h3-10,13-14H,1-2,11-12,15H2,(H,29,31,33).
What are the key properties of N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 89033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).