N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

C35H38Cl4FN3O4 — CID 10233956

IUPACN-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C35H38Cl4FN3O4/c36-28-6-1-4-25(20-28)24-43(34(45)35(37,38)39)30-7-2-5-26(21-30)23-42(33(44)27-10-12-29(40)13-11-27)31-8-3-9-32(22-31)47-19-16-41-14-17-46-18-15-41/h1,3-4,6,8-13,20,22,26,30H,2,5,7,14-19,21,23-24H2
InChIKeyFUBGHDMFISYPRR-UHFFFAOYSA-N
MW725.52 g/mol
LogP7.79
Rot. Bonds11

About N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (PubChem CID 10233956) has the molecular formula C35H38Cl4FN3O4 and a molecular weight of 725.52 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
PubChem CID10233956
Molecular FormulaC35H38Cl4FN3O4
Molecular Weight725.52 g/mol
Exact Mass723.16
IUPAC NameN-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C35H38Cl4FN3O4/c36-28-6-1-4-25(20-28)24-43(34(45)35(37,38)39)30-7-2-5-26(21-30)23-42(33(44)27-10-12-29(40)13-11-27)31-8-3-9-32(22-31)47-19-16-41-14-17-46-18-15-41/h1,3-4,6,8-13,20,22,26,30H,2,5,7,14-19,21,23-24H2
InChIKeyFUBGHDMFISYPRR-UHFFFAOYSA-N
XLogP7.79
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10147130
4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide
CID 10168903
N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10212205
(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
CID 59033857
4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 134025432
3-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119865297
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
N-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)morpholine-4-carboxamide
CID 1248220
[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 134051167
N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide
CID 10304543

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The IUPAC name of N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (CID 10233956) is N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The canonical SMILES for N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The InChIKey is FUBGHDMFISYPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl4FN3O4/c36-28-6-1-4-25(20-28)24-43(34(45)35(37,38)39)30-7-2-5-26(21-30)23-42(33(44)27-10-12-29(40)13-11-27)31-8-3-9-32(22-31)47-19-16-41-14-17-46-18-15-41/h1,3-4,6,8-13,20,22,26,30H,2,5,7,14-19,21,23-24H2.
What are the key properties of N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide has a molecular weight of 725.52 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 10233956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).