tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate

C25H23Cl2F2N5O4 — CID 169324033

IUPACtert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)cc1F)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
InChIInChI=1S/C25H23Cl2F2N5O4/c1-25(2,3)38-24(37)20(8-14-4-6-16(28)10-17(14)29)33-13-22(35)32(12-23(33)36)19-9-15(26)5-7-18(19)34-11-21(27)30-31-34/h4-7,9-11,20H,8,12-13H2,1-3H3
InChIKeyWOEMOUSEPVPBKU-UHFFFAOYSA-N
MW566.39 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate

tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate (PubChem CID 169324033) has the molecular formula C25H23Cl2F2N5O4 and a molecular weight of 566.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate
PubChem CID169324033
Molecular FormulaC25H23Cl2F2N5O4
Molecular Weight566.39 g/mol
Exact Mass565.11
IUPAC Nametert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)cc1F)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
InChIInChI=1S/C25H23Cl2F2N5O4/c1-25(2,3)38-24(37)20(8-14-4-6-16(28)10-17(14)29)33-13-22(35)32(12-23(33)36)19-9-15(26)5-7-18(19)34-11-21(27)30-31-34/h4-7,9-11,20H,8,12-13H2,1-3H3
InChIKeyWOEMOUSEPVPBKU-UHFFFAOYSA-N
XLogP3.98
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 169323959
tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate
CID 170342449
N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide
CID 170057318
tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
CID 162758276
CID 174094412
CID 174094412
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide
CID 170342446
tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate
CID 162758117
tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate
CID 162758152
tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate
CID 162758189
5-chloro-2-(4-chlorotriazol-1-yl)benzamide
CID 167015047
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide
CID 170057521
tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate
CID 135205339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate (CID 169324033) is tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(F)cc1F)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate?
The InChIKey is WOEMOUSEPVPBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F2N5O4/c1-25(2,3)38-24(37)20(8-14-4-6-16(28)10-17(14)29)33-13-22(35)32(12-23(33)36)19-9-15(26)5-7-18(19)34-11-21(27)30-31-34/h4-7,9-11,20H,8,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate?
tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate has a molecular weight of 566.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 169324033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).