1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid

C36H27ClF6N6O2 — CID 170311563

IUPAC1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
SMILESFC(F)(F)c1ccc(-c2nnc(Cl)c3ccccc23)cc1.O=C(O)NCC1(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCC1
InChIInChI=1S/C21H19F3N4O2.C15H8ClF3N2/c22-21(23,24)14-8-6-13(7-9-14)17-15-4-1-2-5-16(15)18(28-27-17)26-20(10-3-11-20)12-25-19(29)30;16-14-12-4-2-1-3-11(12)13(20-21-14)9-5-7-10(8-6-9)15(17,18)19/h1-2,4-9,25H,3,10-12H2,(H,26,28)(H,29,30);1-8H
InChIKeyAHQJHPMSXFDXQO-UHFFFAOYSA-N
MW725.09 g/mol
LogP9.89
Rot. Bonds6

About 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid

1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid (PubChem CID 170311563) has the molecular formula C36H27ClF6N6O2 and a molecular weight of 725.09 g/mol. Its IUPAC name is 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid.

Molecular Properties

Compound Name1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
PubChem CID170311563
Molecular FormulaC36H27ClF6N6O2
Molecular Weight725.09 g/mol
Exact Mass724.18
IUPAC Name1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
SMILESFC(F)(F)c1ccc(-c2nnc(Cl)c3ccccc23)cc1.O=C(O)NCC1(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCC1
InChIInChI=1S/C21H19F3N4O2.C15H8ClF3N2/c22-21(23,24)14-8-6-13(7-9-14)17-15-4-1-2-5-16(15)18(28-27-17)26-20(10-3-11-20)12-25-19(29)30;16-14-12-4-2-1-3-11(12)13(20-21-14)9-5-7-10(8-6-9)15(17,18)19/h1-2,4-9,25H,3,10-12H2,(H,26,28)(H,29,30);1-8H
InChIKeyAHQJHPMSXFDXQO-UHFFFAOYSA-N
XLogP9.89
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.09
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid?
The IUPAC name of 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid (CID 170311563) is 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid.
What is the SMILES notation for 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid?
The canonical SMILES for 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid is FC(F)(F)c1ccc(-c2nnc(Cl)c3ccccc23)cc1.O=C(O)NCC1(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCC1.
What is the InChIKey of 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid?
The InChIKey is AHQJHPMSXFDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C15H8ClF3N2/c22-21(23,24)14-8-6-13(7-9-14)17-15-4-1-2-5-16(15)18(28-27-17)26-20(10-3-11-20)12-25-19(29)30;16-14-12-4-2-1-3-11(12)13(20-21-14)9-5-7-10(8-6-9)15(17,18)19/h1-2,4-9,25H,3,10-12H2,(H,26,28)(H,29,30);1-8H.
What are the key properties of 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid?
1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid has a molecular weight of 725.09 g/mol, XLogP of 9.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid is sourced from PubChem (CID 170311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).