N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate

C43H51Br3F2N6O6 — CID 162013949

IUPACN-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESC.CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1.COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H23BrFN3O3.C12H16BrN3O.C9H8BrFO2.CH4/c1-24-9-11-25(12-10-24)21(28)26(18-7-5-17(22)6-8-18)14-16-4-3-15(13-19(16)23)20(27)29-2;1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h3-8,13H,9-12,14H2,1-2H3;2-5H,6-9H2,1H3,(H,14,17);2-4H,5H2,1H3;1H4
InChIKeyYTVTWMZXROQLSI-UHFFFAOYSA-N
MW1025.62 g/mol
LogP9.12
Rot. Bonds7

About N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate

N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate (PubChem CID 162013949) has the molecular formula C43H51Br3F2N6O6 and a molecular weight of 1025.62 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
PubChem CID162013949
Molecular FormulaC43H51Br3F2N6O6
Molecular Weight1025.62 g/mol
Exact Mass1022.14
IUPAC NameN-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESC.CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1.COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H23BrFN3O3.C12H16BrN3O.C9H8BrFO2.CH4/c1-24-9-11-25(12-10-24)21(28)26(18-7-5-17(22)6-8-18)14-16-4-3-15(13-19(16)23)20(27)29-2;1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h3-8,13H,9-12,14H2,1-2H3;2-5H,6-9H2,1H3,(H,14,17);2-4H,5H2,1H3;1H4
InChIKeyYTVTWMZXROQLSI-UHFFFAOYSA-N
XLogP9.12
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.62
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 162000401
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
CID 159182474
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 160578894
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The IUPAC name of N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate (CID 162013949) is N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The canonical SMILES for N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate is C.CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1.COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The InChIKey is YTVTWMZXROQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O3.C12H16BrN3O.C9H8BrFO2.CH4/c1-24-9-11-25(12-10-24)21(28)26(18-7-5-17(22)6-8-18)14-16-4-3-15(13-19(16)23)20(27)29-2;1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h3-8,13H,9-12,14H2,1-2H3;2-5H,6-9H2,1H3,(H,14,17);2-4H,5H2,1H3;1H4.
What are the key properties of N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate has a molecular weight of 1025.62 g/mol, XLogP of 9.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 162013949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).