(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone

C27H21ClF2N2O2 — CID 72711806

IUPAC(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone
SMILESCCOc1ccc(-c2cnc(NCc3cc(F)ccc3F)c(C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H21ClF2N2O2/c1-2-34-23-10-5-17(6-11-23)19-14-24(26(33)18-3-7-21(28)8-4-18)27(31-15-19)32-16-20-13-22(29)9-12-25(20)30/h3-15H,2,16H2,1H3,(H,31,32)
InChIKeyYDBLZSCYNVKKSP-UHFFFAOYSA-N
MW478.93 g/mol
LogP6.92
Rot. Bonds8

About (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone

(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone (PubChem CID 72711806) has the molecular formula C27H21ClF2N2O2 and a molecular weight of 478.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone
PubChem CID72711806
Molecular FormulaC27H21ClF2N2O2
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone
SMILESCCOc1ccc(-c2cnc(NCc3cc(F)ccc3F)c(C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H21ClF2N2O2/c1-2-34-23-10-5-17(6-11-23)19-14-24(26(33)18-3-7-21(28)8-4-18)27(31-15-19)32-16-20-13-22(29)9-12-25(20)30/h3-15H,2,16H2,1H3,(H,31,32)
InChIKeyYDBLZSCYNVKKSP-UHFFFAOYSA-N
XLogP6.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone (CID 72711806) is (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone is CCOc1ccc(-c2cnc(NCc3cc(F)ccc3F)c(C(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone?
The InChIKey is YDBLZSCYNVKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O2/c1-2-34-23-10-5-17(6-11-23)19-14-24(26(33)18-3-7-21(28)8-4-18)27(31-15-19)32-16-20-13-22(29)9-12-25(20)30/h3-15H,2,16H2,1H3,(H,31,32).
What are the key properties of (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone?
(4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone has a molecular weight of 478.93 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone is sourced from PubChem (CID 72711806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).