3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide

C26H26ClFN4O2 — CID 11999830

IUPAC3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide
SMILESO=C(NCCC1CCN(c2ccncc2)CC1)c1ccc(F)c(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C26H26ClFN4O2/c27-22-4-2-1-3-21(22)26(34)31-24-17-19(5-6-23(24)28)25(33)30-14-7-18-10-15-32(16-11-18)20-8-12-29-13-9-20/h1-6,8-9,12-13,17-18H,7,10-11,14-16H2,(H,30,33)(H,31,34)
InChIKeyNYZSLUMLQUDUEA-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.16
Rot. Bonds7

About 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide

3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide (PubChem CID 11999830) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide
PubChem CID11999830
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide
SMILESO=C(NCCC1CCN(c2ccncc2)CC1)c1ccc(F)c(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C26H26ClFN4O2/c27-22-4-2-1-3-21(22)26(34)31-24-17-19(5-6-23(24)28)25(33)30-14-7-18-10-15-32(16-11-18)20-8-12-29-13-9-20/h1-6,8-9,12-13,17-18H,7,10-11,14-16H2,(H,30,33)(H,31,34)
InChIKeyNYZSLUMLQUDUEA-UHFFFAOYSA-N
XLogP5.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide (CID 11999830) is 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide is O=C(NCCC1CCN(c2ccncc2)CC1)c1ccc(F)c(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is NYZSLUMLQUDUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c27-22-4-2-1-3-21(22)26(34)31-24-17-19(5-6-23(24)28)25(33)30-14-7-18-10-15-32(16-11-18)20-8-12-29-13-9-20/h1-6,8-9,12-13,17-18H,7,10-11,14-16H2,(H,30,33)(H,31,34).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide?
3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 480.97 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 11999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).