(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone

C33H30Cl2F3N3O4 — CID 157172448

IUPAC(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
SMILESNc1cc(F)c(F)cc1C(=O)c1ccccc1Cl.Nc1cc(OCCCN2CCOCC2)c(F)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H22ClFN2O3.C13H8ClF2NO/c21-16-5-2-1-4-14(16)20(25)15-12-17(22)19(13-18(15)23)27-9-3-6-24-7-10-26-11-8-24;14-9-4-2-1-3-7(9)13(18)8-5-10(15)11(16)6-12(8)17/h1-2,4-5,12-13H,3,6-11,23H2;1-6H,17H2
InChIKeyANQALAKRFJXLCR-UHFFFAOYSA-N
MW660.52 g/mol
LogP6.82
Rot. Bonds9

About (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone

(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone (PubChem CID 157172448) has the molecular formula C33H30Cl2F3N3O4 and a molecular weight of 660.52 g/mol. Its IUPAC name is (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
PubChem CID157172448
Molecular FormulaC33H30Cl2F3N3O4
Molecular Weight660.52 g/mol
Exact Mass659.16
IUPAC Name(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
SMILESNc1cc(F)c(F)cc1C(=O)c1ccccc1Cl.Nc1cc(OCCCN2CCOCC2)c(F)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H22ClFN2O3.C13H8ClF2NO/c21-16-5-2-1-4-14(16)20(25)15-12-17(22)19(13-18(15)23)27-9-3-6-24-7-10-26-11-8-24;14-9-4-2-1-3-7(9)13(18)8-5-10(15)11(16)6-12(8)17/h1-2,4-5,12-13H,3,6-11,23H2;1-6H,17H2
InChIKeyANQALAKRFJXLCR-UHFFFAOYSA-N
XLogP6.82
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 87804382
CID 87804382
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
CID 59198226
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
[2-(3-morpholin-4-ylpropoxy)phenyl]-(oxan-4-yl)methanone
CID 137338787
3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate
CID 154203411
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
N-[6-amino-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10457581

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone (CID 157172448) is (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone is Nc1cc(F)c(F)cc1C(=O)c1ccccc1Cl.Nc1cc(OCCCN2CCOCC2)c(F)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone?
The InChIKey is ANQALAKRFJXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3.C13H8ClF2NO/c21-16-5-2-1-4-14(16)20(25)15-12-17(22)19(13-18(15)23)27-9-3-6-24-7-10-26-11-8-24;14-9-4-2-1-3-7(9)13(18)8-5-10(15)11(16)6-12(8)17/h1-2,4-5,12-13H,3,6-11,23H2;1-6H,17H2.
What are the key properties of (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone?
(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone has a molecular weight of 660.52 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 157172448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).