N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C32H34F6N4O4 — CID 44532232

IUPACN-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1OC
InChIInChI=1S/C32H34F6N4O4/c1-45-27-10-9-26(20-28(27)46-2)42-15-13-41(14-16-42)12-4-3-11-39-29(43)21-5-7-25(8-6-21)40-30(44)22-17-23(31(33,34)35)19-24(18-22)32(36,37)38/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyCFUDXLJMKGBESI-UHFFFAOYSA-N
MW652.64 g/mol
LogP6.33
Rot. Bonds11

About N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44532232) has the molecular formula C32H34F6N4O4 and a molecular weight of 652.64 g/mol. Its IUPAC name is N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44532232
Molecular FormulaC32H34F6N4O4
Molecular Weight652.64 g/mol
Exact Mass652.25
IUPAC NameN-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1OC
InChIInChI=1S/C32H34F6N4O4/c1-45-27-10-9-26(20-28(27)46-2)42-15-13-41(14-16-42)12-4-3-11-39-29(43)21-5-7-25(8-6-21)40-30(44)22-17-23(31(33,34)35)19-24(18-22)32(36,37)38/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyCFUDXLJMKGBESI-UHFFFAOYSA-N
XLogP6.33
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 56.33
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-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 44532232) is N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1OC.
What is the InChIKey of N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CFUDXLJMKGBESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N4O4/c1-45-27-10-9-26(20-28(27)46-2)42-15-13-41(14-16-42)12-4-3-11-39-29(43)21-5-7-25(8-6-21)40-30(44)22-17-23(31(33,34)35)19-24(18-22)32(36,37)38/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,39,43)(H,40,44).
What are the key properties of N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 652.64 g/mol, XLogP of 6.33, 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-(3,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44532232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).