N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide

C26H21F4N3O3S — CID 156906937

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1
InChIInChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34)
InChIKeyKJUUHHFMDWFLJQ-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.64
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide (PubChem CID 156906937) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
PubChem CID156906937
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1
InChIInChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34)
InChIKeyKJUUHHFMDWFLJQ-UHFFFAOYSA-N
XLogP5.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide (CID 156906937) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The InChIKey is KJUUHHFMDWFLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 156906937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).