4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide

C23H19ClF3N3O3 — CID 90969013

IUPAC4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O3/c24-19-5-4-16(12-18(19)23(25,26)27)22(32)30-9-6-14-2-1-3-17(10-14)33-13-15-7-8-29-20(11-15)21(28)31/h1-5,7-8,10-12H,6,9,13H2,(H2,28,31)(H,30,32)
InChIKeyXQTHRMTZTUXFHA-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.40
Rot. Bonds8

About 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide

4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 90969013) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID90969013
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O3/c24-19-5-4-16(12-18(19)23(25,26)27)22(32)30-9-6-14-2-1-3-17(10-14)33-13-15-7-8-29-20(11-15)21(28)31/h1-5,7-8,10-12H,6,9,13H2,(H2,28,31)(H,30,32)
InChIKeyXQTHRMTZTUXFHA-UHFFFAOYSA-N
XLogP4.40
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide (CID 90969013) is 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is XQTHRMTZTUXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c24-19-5-4-16(12-18(19)23(25,26)27)22(32)30-9-6-14-2-1-3-17(10-14)33-13-15-7-8-29-20(11-15)21(28)31/h1-5,7-8,10-12H,6,9,13H2,(H2,28,31)(H,30,32).
What are the key properties of 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide?
4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90969013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).