4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide

C24H19F3N4O3 — CID 91430859

IUPAC4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)CCc2cccc(OCc3ccnc(C(N)=O)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)20-12-18(6-5-17(20)13-28)31-22(32)7-4-15-2-1-3-19(10-15)34-14-16-8-9-30-21(11-16)23(29)33/h1-3,5-6,8-12H,4,7,14H2,(H2,29,33)(H,31,32)
InChIKeyISCJJEIHENALHZ-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.22
Rot. Bonds8

About 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide

4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91430859) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID91430859
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)CCc2cccc(OCc3ccnc(C(N)=O)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)20-12-18(6-5-17(20)13-28)31-22(32)7-4-15-2-1-3-19(10-15)34-14-16-8-9-30-21(11-16)23(29)33/h1-3,5-6,8-12H,4,7,14H2,(H2,29,33)(H,31,32)
InChIKeyISCJJEIHENALHZ-UHFFFAOYSA-N
XLogP4.22
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
CID 91294687
4-[[4-(3-anilino-3-oxopropyl)phenoxy]methyl]pyridine-2-carboxamide
CID 90729320
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674309
4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
CID 91253174
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(N'-diazenylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 171927080
3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674463
N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide
CID 58674568
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
3-[4-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]propanamide
CID 161401110
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
CID 68683053

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide (CID 91430859) is 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide is N#Cc1ccc(NC(=O)CCc2cccc(OCc3ccnc(C(N)=O)c3)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is ISCJJEIHENALHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)20-12-18(6-5-17(20)13-28)31-22(32)7-4-15-2-1-3-19(10-15)34-14-16-8-9-30-21(11-16)23(29)33/h1-3,5-6,8-12H,4,7,14H2,(H2,29,33)(H,31,32).
What are the key properties of 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide?
4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91430859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).