N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide

C25H21F3N4O2S — CID 44553756

IUPACN-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
SMILESO=C(Nc1nc(CN2CCCC2)cs1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)34-19-7-3-6-17(13-19)21-10-9-16-5-4-8-20(22(16)30-21)23(33)31-24-29-18(15-35-24)14-32-11-1-2-12-32/h3-10,13,15H,1-2,11-12,14H2,(H,29,31,33)
InChIKeyAHWNUOXAWYNHLX-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.11
Rot. Bonds6

About N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide

N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide (PubChem CID 44553756) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
PubChem CID44553756
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
SMILESO=C(Nc1nc(CN2CCCC2)cs1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)34-19-7-3-6-17(13-19)21-10-9-16-5-4-8-20(22(16)30-21)23(33)31-24-29-18(15-35-24)14-32-11-1-2-12-32/h3-10,13,15H,1-2,11-12,14H2,(H,29,31,33)
InChIKeyAHWNUOXAWYNHLX-UHFFFAOYSA-N
XLogP6.11
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethoxy)phenyl]furan-3-carboxamide
CID 172559973
N-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 58154750
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 17477064
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 138001675
2-hydroxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 134051886
2-pyridin-3-yl-N-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide
CID 58154715
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70853124
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 46536572
5-phenyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2H-triazole-4-carboxamide
CID 126781218
N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 36847091
3-fluoro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 154737418
2-ethoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 30182986

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide (CID 44553756) is N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide is O=C(Nc1nc(CN2CCCC2)cs1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12.
What is the InChIKey of N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The InChIKey is AHWNUOXAWYNHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c26-25(27,28)34-19-7-3-6-17(13-19)21-10-9-16-5-4-8-20(22(16)30-21)23(33)31-24-29-18(15-35-24)14-32-11-1-2-12-32/h3-10,13,15H,1-2,11-12,14H2,(H,29,31,33).
What are the key properties of N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide is sourced from PubChem (CID 44553756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).