ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate

C23H20ClF3N4O3 — CID 135213694

IUPACethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
SMILESCCO/C(=N\c1ccc(Oc2ccnc(C(=O)NC)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N4O3/c1-3-33-22(31-15-6-9-19(24)18(12-15)23(25,26)27)30-14-4-7-16(8-5-14)34-17-10-11-29-20(13-17)21(32)28-2/h4-13H,3H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyBBMYRRVRGJOZHI-UHFFFAOYSA-N
MW492.89 g/mol
LogP6.04
Rot. Bonds6

About ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate

ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate (PubChem CID 135213694) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate.

Molecular Properties

Compound Nameethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
PubChem CID135213694
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Nameethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
SMILESCCO/C(=N\c1ccc(Oc2ccnc(C(=O)NC)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N4O3/c1-3-33-22(31-15-6-9-19(24)18(12-15)23(25,26)27)30-14-4-7-16(8-5-14)34-17-10-11-29-20(13-17)21(32)28-2/h4-13H,3H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyBBMYRRVRGJOZHI-UHFFFAOYSA-N
XLogP6.04
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate with MolForge

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Related Compounds

butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;trihydrate
CID 159977993
[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium
CID 142886765
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
CID 161352832
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate?
The IUPAC name of ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate (CID 135213694) is ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate.
What is the SMILES notation for ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate?
The canonical SMILES for ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate is CCO/C(=N\c1ccc(Oc2ccnc(C(=O)NC)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate?
The InChIKey is BBMYRRVRGJOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-3-33-22(31-15-6-9-19(24)18(12-15)23(25,26)27)30-14-4-7-16(8-5-14)34-17-10-11-29-20(13-17)21(32)28-2/h4-13H,3H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate?
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate has a molecular weight of 492.89 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate is sourced from PubChem (CID 135213694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).