4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide

C26H26ClF3N4O3 — CID 58674608

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H26ClF3N4O3/c1-34(2)14-13-32-25(36)23-16-20(11-12-31-23)37-19-7-3-17(4-8-19)5-10-24(35)33-18-6-9-22(27)21(15-18)26(28,29)30/h3-4,6-9,11-12,15-16H,5,10,13-14H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyUDYVTCQTDWDBEU-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.41
Rot. Bonds10

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide (PubChem CID 58674608) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
PubChem CID58674608
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H26ClF3N4O3/c1-34(2)14-13-32-25(36)23-16-20(11-12-31-23)37-19-7-3-17(4-8-19)5-10-24(35)33-18-6-9-22(27)21(15-18)26(28,29)30/h3-4,6-9,11-12,15-16H,5,10,13-14H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyUDYVTCQTDWDBEU-UHFFFAOYSA-N
XLogP5.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide (CID 58674608) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide is CN(C)CCNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
The InChIKey is UDYVTCQTDWDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-34(2)14-13-32-25(36)23-16-20(11-12-31-23)37-19-7-3-17(4-8-19)5-10-24(35)33-18-6-9-22(27)21(15-18)26(28,29)30/h3-4,6-9,11-12,15-16H,5,10,13-14H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 58674608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).