piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate

C27H26BrN3O4 — CID 166329576

IUPACpiperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate
SMILESO=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1cccc(C(=O)OC2CCNCC2)c1
InChIInChI=1S/C27H26BrN3O4/c28-21-8-6-19(7-9-21)26(33)31-22-10-4-18(5-11-22)16-25(32)30-23-3-1-2-20(17-23)27(34)35-24-12-14-29-15-13-24/h1-11,17,24,29H,12-16H2,(H,30,32)(H,31,33)
InChIKeyQIOSTVRRQGCQGL-UHFFFAOYSA-N
MW536.43 g/mol
LogP4.79
Rot. Bonds7

About piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate

piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate (PubChem CID 166329576) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepiperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate
PubChem CID166329576
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Namepiperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate
SMILESO=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1cccc(C(=O)OC2CCNCC2)c1
InChIInChI=1S/C27H26BrN3O4/c28-21-8-6-19(7-9-21)26(33)31-22-10-4-18(5-11-22)16-25(32)30-23-3-1-2-20(17-23)27(34)35-24-12-14-29-15-13-24/h1-11,17,24,29H,12-16H2,(H,30,32)(H,31,33)
InChIKeyQIOSTVRRQGCQGL-UHFFFAOYSA-N
XLogP4.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate?
The IUPAC name of piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate (CID 166329576) is piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate.
What is the SMILES notation for piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate?
The canonical SMILES for piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate is O=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1cccc(C(=O)OC2CCNCC2)c1.
What is the InChIKey of piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate?
The InChIKey is QIOSTVRRQGCQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c28-21-8-6-19(7-9-21)26(33)31-22-10-4-18(5-11-22)16-25(32)30-23-3-1-2-20(17-23)27(34)35-24-12-14-29-15-13-24/h1-11,17,24,29H,12-16H2,(H,30,32)(H,31,33).
What are the key properties of piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate?
piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate has a molecular weight of 536.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 3-[[2-[4-[(4-bromobenzoyl)amino]phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 166329576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).