N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide

C30H31F6N3O2 — CID 171093230

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C30H31F6N3O2/c31-29(32,33)24-18-23(19-25(20-24)30(34,35)36)21-41-27-11-9-26(10-12-27)37-28(40)39-16-14-38(15-17-39)13-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,18-20H,4-5,8,13-17,21H2,(H,37,40)
InChIKeyRJESQVMCCLVXJV-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.48
Rot. Bonds9

About N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide (PubChem CID 171093230) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide
PubChem CID171093230
Molecular FormulaC30H31F6N3O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C30H31F6N3O2/c31-29(32,33)24-18-23(19-25(20-24)30(34,35)36)21-41-27-11-9-26(10-12-27)37-28(40)39-16-14-38(15-17-39)13-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,18-20H,4-5,8,13-17,21H2,(H,37,40)
InChIKeyRJESQVMCCLVXJV-UHFFFAOYSA-N
XLogP7.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide (CID 171093230) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide is O=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCCCc2ccccc2)CC1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide?
The InChIKey is RJESQVMCCLVXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c31-29(32,33)24-18-23(19-25(20-24)30(34,35)36)21-41-27-11-9-26(10-12-27)37-28(40)39-16-14-38(15-17-39)13-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,18-20H,4-5,8,13-17,21H2,(H,37,40).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide has a molecular weight of 579.59 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(4-phenylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 171093230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).