N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide

C20H10Cl2F6N4O3 — CID 19885082

IUPACN-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C20H10Cl2F6N4O3/c21-13-4-2-1-3-12(13)16(33)31-18(35)30-14-8-29-32(17(34)15(14)22)11-6-9(19(23,24)25)5-10(7-11)20(26,27)28/h1-8H,(H2,30,31,33,35)
InChIKeyISRMWYOAOCCQHE-UHFFFAOYSA-N
MW539.22 g/mol
LogP5.54
Rot. Bonds3

About N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide

N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide (PubChem CID 19885082) has the molecular formula C20H10Cl2F6N4O3 and a molecular weight of 539.22 g/mol. Its IUPAC name is N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide
PubChem CID19885082
Molecular FormulaC20H10Cl2F6N4O3
Molecular Weight539.22 g/mol
Exact Mass538.00
IUPAC NameN-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C20H10Cl2F6N4O3/c21-13-4-2-1-3-12(13)16(33)31-18(35)30-14-8-29-32(17(34)15(14)22)11-6-9(19(23,24)25)5-10(7-11)20(26,27)28/h1-8H,(H2,30,31,33,35)
InChIKeyISRMWYOAOCCQHE-UHFFFAOYSA-N
XLogP5.54
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.22
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[3,5-bis(trifluoromethyl)phenyl]-4-chloropyridazin-3-one
CID 20513806
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
2-chloro-N-[[2,3-difluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 19905527
2-chloro-N-[(2,5-dichloro-3-fluorophenyl)carbamoyl]benzamide
CID 86041132
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide
CID 88795423
4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133434647
4-chloro-2-phenyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
CID 110512565
2-chloro-N-[[6-methyl-5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]benzamide
CID 13341094
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133445252
N-(3-chloro-2-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18206842
N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
CID 12912782

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide?
The IUPAC name of N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide (CID 19885082) is N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide?
The canonical SMILES for N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide is O=C(NC(=O)c1ccccc1Cl)Nc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide?
The InChIKey is ISRMWYOAOCCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F6N4O3/c21-13-4-2-1-3-12(13)16(33)31-18(35)30-14-8-29-32(17(34)15(14)22)11-6-9(19(23,24)25)5-10(7-11)20(26,27)28/h1-8H,(H2,30,31,33,35).
What are the key properties of N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide?
N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide has a molecular weight of 539.22 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-6-oxopyridazin-4-yl]carbamoyl]-2-chlorobenzamide is sourced from PubChem (CID 19885082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).