4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide

C23H18ClF4N3O3 — CID 25050714

IUPAC4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCNC(=O)c3cc(C(F)(F)F)cc(Cl)c3F)c2)ccn1
InChIInChI=1S/C23H18ClF4N3O3/c1-29-22(33)19-12-16(6-8-30-19)34-15-4-2-3-13(9-15)5-7-31-21(32)17-10-14(23(26,27)28)11-18(24)20(17)25/h2-4,6,8-12H,5,7H2,1H3,(H,29,33)(H,31,32)
InChIKeyXGZNKOGBDXWRBR-UHFFFAOYSA-N
MW495.86 g/mol
LogP5.02
Rot. Bonds7

About 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 25050714) has the molecular formula C23H18ClF4N3O3 and a molecular weight of 495.86 g/mol. Its IUPAC name is 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID25050714
Molecular FormulaC23H18ClF4N3O3
Molecular Weight495.86 g/mol
Exact Mass495.10
IUPAC Name4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCNC(=O)c3cc(C(F)(F)F)cc(Cl)c3F)c2)ccn1
InChIInChI=1S/C23H18ClF4N3O3/c1-29-22(33)19-12-16(6-8-30-19)34-15-4-2-3-13(9-15)5-7-31-21(32)17-10-14(23(26,27)28)11-18(24)20(17)25/h2-4,6,8-12H,5,7H2,1H3,(H,29,33)(H,31,32)
InChIKeyXGZNKOGBDXWRBR-UHFFFAOYSA-N
XLogP5.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 25050714) is 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(CCNC(=O)c3cc(C(F)(F)F)cc(Cl)c3F)c2)ccn1.
What is the InChIKey of 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is XGZNKOGBDXWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O3/c1-29-22(33)19-12-16(6-8-30-19)34-15-4-2-3-13(9-15)5-7-31-21(32)17-10-14(23(26,27)28)11-18(24)20(17)25/h2-4,6,8-12H,5,7H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 25050714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).