3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

C29H24ClF2N3O2 — CID 90162579

IUPAC3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C29H24ClF2N3O2/c1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18/h2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36)/t26-/m0/s1
InChIKeyGLWQZMIUNPDEAM-SANMLTNESA-N
MW519.98 g/mol
LogP5.68
Rot. Bonds8

About 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162579) has the molecular formula C29H24ClF2N3O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID90162579
Molecular FormulaC29H24ClF2N3O2
Molecular Weight519.98 g/mol
Exact Mass519.15
IUPAC Name3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C29H24ClF2N3O2/c1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18/h2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36)/t26-/m0/s1
InChIKeyGLWQZMIUNPDEAM-SANMLTNESA-N
XLogP5.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162579) is 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is GLWQZMIUNPDEAM-SANMLTNESA-N. The full InChI is InChI=1S/C29H24ClF2N3O2/c1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18/h2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36)/t26-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 519.98 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).