4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide

C24H21ClF3N3O3 — CID 58674675

IUPAC4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H21ClF3N3O3/c1-29-23(33)21-14-18(11-12-30-21)34-17-8-5-15(6-9-17)3-2-4-22(32)31-16-7-10-20(25)19(13-16)24(26,27)28/h5-14H,2-4H2,1H3,(H,29,33)(H,31,32)
InChIKeyCTHOAKKJBJLWET-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.87
Rot. Bonds8

About 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58674675) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58674675
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H21ClF3N3O3/c1-29-23(33)21-14-18(11-12-30-21)34-17-8-5-15(6-9-17)3-2-4-22(32)31-16-7-10-20(25)19(13-16)24(26,27)28/h5-14H,2-4H2,1H3,(H,29,33)(H,31,32)
InChIKeyCTHOAKKJBJLWET-UHFFFAOYSA-N
XLogP5.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 58674675) is 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CCCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CTHOAKKJBJLWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-29-23(33)21-14-18(11-12-30-21)34-17-8-5-15(6-9-17)3-2-4-22(32)31-16-7-10-20(25)19(13-16)24(26,27)28/h5-14H,2-4H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 491.90 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58674675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).