2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine

C38H38Cl4F6N6O5 — CID 161183106

IUPAC2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
SMILESNCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O2.C12H16F3N3O.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(27-6-8-29-9-7-27)12-4-5-16(25-10-12)19(22,23)24;13-12(14,15)11-2-1-9(8-17-11)10(7-16)18-3-5-19-6-4-18;8-5-3-1-2-4(6(5)9)7(10)11/h1-5,10,15H,6-9,11H2,(H,26,28);1-2,8,10H,3-7,16H2;1-3H,(H,10,11)
InChIKeyUSSSKZSOGSANOA-UHFFFAOYSA-N
MW914.56 g/mol
LogP8.33
Rot. Bonds9

About 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine

2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine (PubChem CID 161183106) has the molecular formula C38H38Cl4F6N6O5 and a molecular weight of 914.56 g/mol. Its IUPAC name is 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
PubChem CID161183106
Molecular FormulaC38H38Cl4F6N6O5
Molecular Weight914.56 g/mol
Exact Mass912.16
IUPAC Name2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
SMILESNCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O2.C12H16F3N3O.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(27-6-8-29-9-7-27)12-4-5-16(25-10-12)19(22,23)24;13-12(14,15)11-2-1-9(8-17-11)10(7-16)18-3-5-19-6-4-18;8-5-3-1-2-4(6(5)9)7(10)11/h1-5,10,15H,6-9,11H2,(H,26,28);1-2,8,10H,3-7,16H2;1-3H,(H,10,11)
InChIKeyUSSSKZSOGSANOA-UHFFFAOYSA-N
XLogP8.33
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.56
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine with MolForge

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Related Compounds

2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(6-fluoro-3-pyridinyl)ethyl]benzamide;2-(4,4-difluoropiperidin-1-yl)-2-(6-fluoro-3-pyridinyl)ethanamine
CID 158711234
2,3-dichlorobenzoic acid;2,3-dichloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]benzamide;[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methanamine;methane
CID 160130226
2,3-dichlorobenzoic acid;2,3-dichloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methyl]benzamide;[4,4-difluoro-1-(6-fluoro-3-pyridinyl)cyclohexyl]methanamine
CID 161631071
4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]benzoic acid;4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide;methane;dihydrochloride;hydrofluoride
CID 158121036
2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine
CID 160928150
4-[5-(2-Tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine
CID 162222785

Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The IUPAC name of 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine (CID 161183106) is 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The canonical SMILES for 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine is NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The InChIKey is USSSKZSOGSANOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2.C12H16F3N3O.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(27-6-8-29-9-7-27)12-4-5-16(25-10-12)19(22,23)24;13-12(14,15)11-2-1-9(8-17-11)10(7-16)18-3-5-19-6-4-18;8-5-3-1-2-4(6(5)9)7(10)11/h1-5,10,15H,6-9,11H2,(H,26,28);1-2,8,10H,3-7,16H2;1-3H,(H,10,11).
What are the key properties of 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine has a molecular weight of 914.56 g/mol, XLogP of 8.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorobenzoic acid;2,3-dichloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide;2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 161183106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).