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

C38H38Cl4F6N6O3 — CID 158711234

IUPAC2,3-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
SMILESNCC(c1ccc(F)nc1)N1CCC(F)(F)CC1.O=C(NCC(c1ccc(F)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O.C12H16F3N3.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(12-4-5-16(22)25-10-12)27-8-6-19(23,24)7-9-27;13-11-2-1-9(8-17-11)10(7-16)18-5-3-12(14,15)4-6-18;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)
InChIKeyIITAPVAUTINKOS-UHFFFAOYSA-N
MW882.56 g/mol
LogP9.37
Rot. Bonds9

About 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

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 (PubChem CID 158711234) has the molecular formula C38H38Cl4F6N6O3 and a molecular weight of 882.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID158711234
Molecular FormulaC38H38Cl4F6N6O3
Molecular Weight882.56 g/mol
Exact Mass880.17
IUPAC Name2,3-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
SMILESNCC(c1ccc(F)nc1)N1CCC(F)(F)CC1.O=C(NCC(c1ccc(F)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2F3N3O.C12H16F3N3.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(12-4-5-16(22)25-10-12)27-8-6-19(23,24)7-9-27;13-11-2-1-9(8-17-11)10(7-16)18-5-3-12(14,15)4-6-18;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)
InChIKeyIITAPVAUTINKOS-UHFFFAOYSA-N
XLogP9.37
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.56
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC(c1ccc(F)nc1)N1CCC(F)(F)CC1.O=C(NCC(c1ccc(F)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl.O=C(O)c1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is IITAPVAUTINKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O.C12H16F3N3.C7H4Cl2O2/c20-14-3-1-2-13(17(14)21)18(28)26-11-15(12-4-5-16(22)25-10-12)27-8-6-19(23,24)7-9-27;13-11-2-1-9(8-17-11)10(7-16)18-5-3-12(14,15)4-6-18;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-(4,4-difluoropiperidin-1-yl)-2-(6-fluoro-3-pyridinyl)ethyl]benzamide;2-(4,4-difluoropiperidin-1-yl)-2-(6-fluoro-3-pyridinyl)ethanamine?
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 has a molecular weight of 882.56 g/mol, XLogP of 9.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158711234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).