tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate

C28H34F3N5O3 — CID 156527548

IUPACtert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate
SMILESCOc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C28H34F3N5O3/c1-17-20(8-7-9-23(17)28(29,30)31)18(2)32-24-22-16-19(10-11-21(22)25(38-6)34-33-24)35-12-14-36(15-13-35)26(37)39-27(3,4)5/h7-11,16,18H,12-15H2,1-6H3,(H,32,33)/t18-/m1/s1
InChIKeyBRBCBADTLQNOEM-GOSISDBHSA-N
MW545.61 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate (PubChem CID 156527548) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate
PubChem CID156527548
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Nametert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate
SMILESCOc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C28H34F3N5O3/c1-17-20(8-7-9-23(17)28(29,30)31)18(2)32-24-22-16-19(10-11-21(22)25(38-6)34-33-24)35-12-14-36(15-13-35)26(37)39-27(3,4)5/h7-11,16,18H,12-15H2,1-6H3,(H,32,33)/t18-/m1/s1
InChIKeyBRBCBADTLQNOEM-GOSISDBHSA-N
XLogP6.20
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate (CID 156527548) is tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate is COc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate?
The InChIKey is BRBCBADTLQNOEM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-17-20(8-7-9-23(17)28(29,30)31)18(2)32-24-22-16-19(10-11-21(22)25(38-6)34-33-24)35-12-14-36(15-13-35)26(37)39-27(3,4)5/h7-11,16,18H,12-15H2,1-6H3,(H,32,33)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156527548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).