N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate

C40H41BrCl2F2N4O8 — CID 162000401

IUPACN-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(Cl)cc2)c(F)c1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C20H20ClFN2O4.C11H13ClN2O2.C9H8BrFO2/c1-27-19(25)14-2-3-15(18(22)12-14)13-24(17-6-4-16(21)5-7-17)20(26)23-8-10-28-11-9-23;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3
InChIKeyYSDAZVVQQGAMSC-UHFFFAOYSA-N
MW894.59 g/mol
LogP8.44
Rot. Bonds7

About N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate

N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate (PubChem CID 162000401) has the molecular formula C40H41BrCl2F2N4O8 and a molecular weight of 894.59 g/mol. Its IUPAC name is N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound NameN-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
PubChem CID162000401
Molecular FormulaC40H41BrCl2F2N4O8
Molecular Weight894.59 g/mol
Exact Mass892.15
IUPAC NameN-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(Cl)cc2)c(F)c1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C20H20ClFN2O4.C11H13ClN2O2.C9H8BrFO2/c1-27-19(25)14-2-3-15(18(22)12-14)13-24(17-6-4-16(21)5-7-17)20(26)23-8-10-28-11-9-23;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3
InChIKeyYSDAZVVQQGAMSC-UHFFFAOYSA-N
XLogP8.44
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.59
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
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-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate?
The IUPAC name of 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) is N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate.
What is the SMILES notation for N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate?
The canonical SMILES for N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(Cl)cc2)c(F)c1.O=C(Nc1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate?
The InChIKey is YSDAZVVQQGAMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4.C11H13ClN2O2.C9H8BrFO2/c1-27-19(25)14-2-3-15(18(22)12-14)13-24(17-6-4-16(21)5-7-17)20(26)23-8-10-28-11-9-23;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3.
What are the key properties of N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate?
N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate has a molecular weight of 894.59 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 162000401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).