4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide

C24H22ClF3N4O2 — CID 59685045

IUPAC4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESC/N=C(\NC)c1cc(Oc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H22ClF3N4O2/c1-29-22(30-2)21-14-18(9-11-31-21)34-17-5-3-4-15(12-17)8-10-32-23(33)16-6-7-20(25)19(13-16)24(26,27)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyQQGDYFSYYAYFAZ-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.11
Rot. Bonds7

About 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59685045) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID59685045
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESC/N=C(\NC)c1cc(Oc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H22ClF3N4O2/c1-29-22(30-2)21-14-18(9-11-31-21)34-17-5-3-4-15(12-17)8-10-32-23(33)16-6-7-20(25)19(13-16)24(26,27)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyQQGDYFSYYAYFAZ-UHFFFAOYSA-N
XLogP5.11
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 25051719
N-methyl-4-[3-[2-[[3-(trifluoromethoxy)benzoyl]amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050892
N-methyl-4-[3-[2-[[4-(1-sulfanylethyl)benzoyl]amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 89291718
N'-[4-chloro-3-(trifluoromethyl)benzoyl]-4-phenoxypyridine-2-carbohydrazide
CID 141370066
4-[3-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 25051896
4-[3-[2-[[4-(ethylamino)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 71122267
4-[3-[2-[[4-(diethylamino)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 25051717
N-methyl-4-[3-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050084
ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
CID 11505171
2-methyl-N-[2-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 25052237
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
N-[2-[3-[(2-carbamoyl-4-pyridinyl)oxy]phenyl]ethyl]-1H-indole-5-carboxamide
CID 143640179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide (CID 59685045) is 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide is C/N=C(\NC)c1cc(Oc2cccc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QQGDYFSYYAYFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-29-22(30-2)21-14-18(9-11-31-21)34-17-5-3-4-15(12-17)8-10-32-23(33)16-6-7-20(25)19(13-16)24(26,27)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,29,30)(H,32,33).
What are the key properties of 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.91 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[[2-(N,N'-dimethylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59685045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).