(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide

C32H33BrF4N4O6 — CID 145482340

IUPAC(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
SMILESCC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(C(F)(F)F)c4c(Br)c3OC(=O)/C=C\C(=O)O4)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C32H33BrF4N4O6/c1-19(42)40-11-13-41(14-12-40)23-17-39(18-23)10-9-21(20-3-5-22(34)6-4-20)16-38(2)31(45)24-15-25(32(35,36)37)30-28(33)29(24)46-26(43)7-8-27(44)47-30/h3-8,15,21,23H,9-14,16-18H2,1-2H3/b8-7-/t21-/m1/s1
InChIKeyPKRNKFSDRVXMHT-GIWCCYDRSA-N
MW725.53 g/mol
LogP4.08
Rot. Bonds8

About (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide

(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide (PubChem CID 145482340) has the molecular formula C32H33BrF4N4O6 and a molecular weight of 725.53 g/mol. Its IUPAC name is (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide.

Molecular Properties

Compound Name(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
PubChem CID145482340
Molecular FormulaC32H33BrF4N4O6
Molecular Weight725.53 g/mol
Exact Mass724.15
IUPAC Name(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
SMILESCC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(C(F)(F)F)c4c(Br)c3OC(=O)/C=C\C(=O)O4)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C32H33BrF4N4O6/c1-19(42)40-11-13-41(14-12-40)23-17-39(18-23)10-9-21(20-3-5-22(34)6-4-20)16-38(2)31(45)24-15-25(32(35,36)37)30-28(33)29(24)46-26(43)7-8-27(44)47-30/h3-8,15,21,23H,9-14,16-18H2,1-2H3/b8-7-/t21-/m1/s1
InChIKeyPKRNKFSDRVXMHT-GIWCCYDRSA-N
XLogP4.08
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide with MolForge

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Related Compounds

acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
CID 86648314
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 23582759
N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68779887
4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
CID 69325761
3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 15986194
3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11569920
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate
CID 158054173

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The IUPAC name of (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide (CID 145482340) is (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide.
What is the SMILES notation for (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The canonical SMILES for (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide is CC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(C(F)(F)F)c4c(Br)c3OC(=O)/C=C\C(=O)O4)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The InChIKey is PKRNKFSDRVXMHT-GIWCCYDRSA-N. The full InChI is InChI=1S/C32H33BrF4N4O6/c1-19(42)40-11-13-41(14-12-40)23-17-39(18-23)10-9-21(20-3-5-22(34)6-4-20)16-38(2)31(45)24-15-25(32(35,36)37)30-28(33)29(24)46-26(43)7-8-27(44)47-30/h3-8,15,21,23H,9-14,16-18H2,1-2H3/b8-7-/t21-/m1/s1.
What are the key properties of (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide has a molecular weight of 725.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide is sourced from PubChem (CID 145482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).