4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

C17H12ClF3N4O — CID 24947403

IUPAC4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESCNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C17H12ClF3N4O/c1-22-15-12-6-5-9(7-13(12)14(18)24-25-15)16(26)23-11-4-2-3-10(8-11)17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,26)
InChIKeyGDHQRCHHUKFBSB-UHFFFAOYSA-N
MW380.76 g/mol
LogP4.60
Rot. Bonds3

About 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947403) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947403
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESCNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C17H12ClF3N4O/c1-22-15-12-6-5-9(7-13(12)14(18)24-25-15)16(26)23-11-4-2-3-10(8-11)17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,26)
InChIKeyGDHQRCHHUKFBSB-UHFFFAOYSA-N
XLogP4.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947403) is 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is CNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is GDHQRCHHUKFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c1-22-15-12-6-5-9(7-13(12)14(18)24-25-15)16(26)23-11-4-2-3-10(8-11)17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 380.76 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(methylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).