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

C34H38Cl3FN4O4 — CID 10168903

IUPAC4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccccn2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C34H38Cl3FN4O4/c35-34(36,37)33(44)42(24-28-6-1-2-14-39-28)29-7-3-5-25(21-29)23-41(32(43)26-10-12-27(38)13-11-26)30-8-4-9-31(22-30)46-20-17-40-15-18-45-19-16-40/h1-2,4,6,8-14,22,25,29H,3,5,7,15-21,23-24H2
InChIKeyGDTFTSUQXNLSGP-UHFFFAOYSA-N
MW692.06 g/mol
LogP6.54
Rot. Bonds11

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

4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide (PubChem CID 10168903) has the molecular formula C34H38Cl3FN4O4 and a molecular weight of 692.06 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide
PubChem CID10168903
Molecular FormulaC34H38Cl3FN4O4
Molecular Weight692.06 g/mol
Exact Mass690.19
IUPAC Name4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccccn2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C34H38Cl3FN4O4/c35-34(36,37)33(44)42(24-28-6-1-2-14-39-28)29-7-3-5-25(21-29)23-41(32(43)26-10-12-27(38)13-11-26)30-8-4-9-31(22-30)46-20-17-40-15-18-45-19-16-40/h1-2,4,6,8-14,22,25,29H,3,5,7,15-21,23-24H2
InChIKeyGDTFTSUQXNLSGP-UHFFFAOYSA-N
XLogP6.54
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.06
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10233956
N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10212205
4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 134025432
(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
CID 59033857
N-cyclopentyl-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46970583
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 48626554
4-fluoro-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 108755912
3-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119865297
N,N,N'-trimethyl-N'-[3-(2-morpholin-4-ylethoxy)phenyl]butanediamide
CID 23557227
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 70195581
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide (CID 10168903) is 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide is O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccccn2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide?
The InChIKey is GDTFTSUQXNLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl3FN4O4/c35-34(36,37)33(44)42(24-28-6-1-2-14-39-28)29-7-3-5-25(21-29)23-41(32(43)26-10-12-27(38)13-11-26)30-8-4-9-31(22-30)46-20-17-40-15-18-45-19-16-40/h1-2,4,6,8-14,22,25,29H,3,5,7,15-21,23-24H2.
What are the key properties of 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide?
4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide has a molecular weight of 692.06 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 10168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).