5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide

C33H33ClN4O4 — CID 67112822

IUPAC5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(Cl)ccc1C(=O)Nc1ccc(C(=O)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H33ClN4O4/c1-21(2)38-29(15-16-30(38)34)33(42)36-26-11-5-23(6-12-26)31(40)22-3-9-25(10-4-22)35-32(41)24-7-13-27(14-8-24)37-19-17-28(39)18-20-37/h3-16,21,28,39H,17-20H2,1-2H3,(H,35,41)(H,36,42)
InChIKeyKTDRJURZKPEQTF-UHFFFAOYSA-N
MW585.10 g/mol
LogP6.42
Rot. Bonds8

About 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide

5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 67112822) has the molecular formula C33H33ClN4O4 and a molecular weight of 585.10 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID67112822
Molecular FormulaC33H33ClN4O4
Molecular Weight585.10 g/mol
Exact Mass584.22
IUPAC Name5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(Cl)ccc1C(=O)Nc1ccc(C(=O)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H33ClN4O4/c1-21(2)38-29(15-16-30(38)34)33(42)36-26-11-5-23(6-12-26)31(40)22-3-9-25(10-4-22)35-32(41)24-7-13-27(14-8-24)37-19-17-28(39)18-20-37/h3-16,21,28,39H,17-20H2,1-2H3,(H,35,41)(H,36,42)
InChIKeyKTDRJURZKPEQTF-UHFFFAOYSA-N
XLogP6.42
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 67112822) is 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1c(Cl)ccc1C(=O)Nc1ccc(C(=O)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1.
What is the InChIKey of 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is KTDRJURZKPEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O4/c1-21(2)38-29(15-16-30(38)34)33(42)36-26-11-5-23(6-12-26)31(40)22-3-9-25(10-4-22)35-32(41)24-7-13-27(14-8-24)37-19-17-28(39)18-20-37/h3-16,21,28,39H,17-20H2,1-2H3,(H,35,41)(H,36,42).
What are the key properties of 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 585.10 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 67112822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).