N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide

C31H35F3N4O4 — CID 44532121

IUPACN-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H35F3N4O4/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-7-11-25(12-8-22)36-30(40)23-5-9-24(10-6-23)31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyCRPUOAUSLPENOO-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.31
Rot. Bonds11

About N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 44532121) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID44532121
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC NameN-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H35F3N4O4/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-7-11-25(12-8-22)36-30(40)23-5-9-24(10-6-23)31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyCRPUOAUSLPENOO-UHFFFAOYSA-N
XLogP5.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide (CID 44532121) is N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CRPUOAUSLPENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-7-11-25(12-8-22)36-30(40)23-5-9-24(10-6-23)31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 584.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 44532121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).