3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

C28H22ClF2N3O2 — CID 71185176

IUPAC3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2CC(NC(=O)Cc2cccc(Cl)c2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H22ClF2N3O2/c29-21-7-1-4-17(10-21)11-27(35)34-25(20-13-22(30)15-23(31)14-20)16-26-24(8-3-9-33-26)18-5-2-6-19(12-18)28(32)36/h1-10,12-15,25H,11,16H2,(H2,32,36)(H,34,35)
InChIKeyGWIPFEUKCRHZMN-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.42
Rot. Bonds8

About 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide

3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (PubChem CID 71185176) has the molecular formula C28H22ClF2N3O2 and a molecular weight of 505.95 g/mol. Its IUPAC name is 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
PubChem CID71185176
Molecular FormulaC28H22ClF2N3O2
Molecular Weight505.95 g/mol
Exact Mass505.14
IUPAC Name3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2CC(NC(=O)Cc2cccc(Cl)c2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H22ClF2N3O2/c29-21-7-1-4-17(10-21)11-27(35)34-25(20-13-22(30)15-23(31)14-20)16-26-24(8-3-9-33-26)18-5-2-6-19(12-18)28(32)36/h1-10,12-15,25H,11,16H2,(H2,32,36)(H,34,35)
InChIKeyGWIPFEUKCRHZMN-UHFFFAOYSA-N
XLogP5.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide (CID 71185176) is 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2CC(NC(=O)Cc2cccc(Cl)c2)c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
The InChIKey is GWIPFEUKCRHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O2/c29-21-7-1-4-17(10-21)11-27(35)34-25(20-13-22(30)15-23(31)14-20)16-26-24(8-3-9-33-26)18-5-2-6-19(12-18)28(32)36/h1-10,12-15,25H,11,16H2,(H2,32,36)(H,34,35).
What are the key properties of 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide?
3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide has a molecular weight of 505.95 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71185176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).