4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C29H26ClFN6O2 — CID 58716808

IUPAC4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C29H26ClFN6O2/c30-23-7-3-21(4-8-23)26-13-14-32-28(35-26)34-25-11-5-22(6-12-25)27(38)36-15-17-37(18-16-36)29(39)33-19-20-1-9-24(31)10-2-20/h1-14H,15-19H2,(H,33,39)(H,32,34,35)
InChIKeyCJXVLBOKWFLMSI-UHFFFAOYSA-N
MW545.02 g/mol
LogP5.35
Rot. Bonds6

About 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 58716808) has the molecular formula C29H26ClFN6O2 and a molecular weight of 545.02 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID58716808
Molecular FormulaC29H26ClFN6O2
Molecular Weight545.02 g/mol
Exact Mass544.18
IUPAC Name4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C29H26ClFN6O2/c30-23-7-3-21(4-8-23)26-13-14-32-28(35-26)34-25-11-5-22(6-12-25)27(38)36-15-17-37(18-16-36)29(39)33-19-20-1-9-24(31)10-2-20/h1-14H,15-19H2,(H,33,39)(H,32,34,35)
InChIKeyCJXVLBOKWFLMSI-UHFFFAOYSA-N
XLogP5.35
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 58716808) is 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CJXVLBOKWFLMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O2/c30-23-7-3-21(4-8-23)26-13-14-32-28(35-26)34-25-11-5-22(6-12-25)27(38)36-15-17-37(18-16-36)29(39)33-19-20-1-9-24(31)10-2-20/h1-14H,15-19H2,(H,33,39)(H,32,34,35).
What are the key properties of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 545.02 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 58716808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).