4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide

C29H28ClFN4O4 — CID 42678327

IUPAC4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O4/c30-21-7-5-20(6-8-21)27(36)32-22-9-10-26(24(19-22)29(38)35-15-17-39-18-16-35)33-11-13-34(14-12-33)28(37)23-3-1-2-4-25(23)31/h1-10,19H,11-18H2,(H,32,36)
InChIKeyWAASWWHNILNDEM-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.17
Rot. Bonds5

About 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide

4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide (PubChem CID 42678327) has the molecular formula C29H28ClFN4O4 and a molecular weight of 551.02 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
PubChem CID42678327
Molecular FormulaC29H28ClFN4O4
Molecular Weight551.02 g/mol
Exact Mass550.18
IUPAC Name4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O4/c30-21-7-5-20(6-8-21)27(36)32-22-9-10-26(24(19-22)29(38)35-15-17-39-18-16-35)33-11-13-34(14-12-33)28(37)23-3-1-2-4-25(23)31/h1-10,19H,11-18H2,(H,32,36)
InChIKeyWAASWWHNILNDEM-UHFFFAOYSA-N
XLogP4.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42679914
N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
CID 42679896
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679634
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide (CID 42678327) is 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?
The InChIKey is WAASWWHNILNDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O4/c30-21-7-5-20(6-8-21)27(36)32-22-9-10-26(24(19-22)29(38)35-15-17-39-18-16-35)33-11-13-34(14-12-33)28(37)23-3-1-2-4-25(23)31/h1-10,19H,11-18H2,(H,32,36).
What are the key properties of 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide has a molecular weight of 551.02 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42678327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).