N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide

C32H35F6N3O2 — CID 87894732

IUPACN-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide
SMILESCC(=O)NCCCc1cccc(N2CCN(CCc3ccccc3OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C32H35F6N3O2/c1-23(42)39-12-5-7-24-6-4-9-29(20-24)41-16-14-40(15-17-41)13-11-26-8-2-3-10-30(26)43-22-25-18-27(31(33,34)35)21-28(19-25)32(36,37)38/h2-4,6,8-10,18-21H,5,7,11-17,22H2,1H3,(H,39,42)
InChIKeySQWBKBYRGYUROI-UHFFFAOYSA-N
MW607.64 g/mol
LogP6.74
Rot. Bonds11

About N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide

N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide (PubChem CID 87894732) has the molecular formula C32H35F6N3O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide
PubChem CID87894732
Molecular FormulaC32H35F6N3O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC NameN-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide
SMILESCC(=O)NCCCc1cccc(N2CCN(CCc3ccccc3OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C32H35F6N3O2/c1-23(42)39-12-5-7-24-6-4-9-29(20-24)41-16-14-40(15-17-41)13-11-26-8-2-3-10-30(26)43-22-25-18-27(31(33,34)35)21-28(19-25)32(36,37)38/h2-4,6,8-10,18-21H,5,7,11-17,22H2,1H3,(H,39,42)
InChIKeySQWBKBYRGYUROI-UHFFFAOYSA-N
XLogP6.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide?
The IUPAC name of N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide (CID 87894732) is N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide.
What is the SMILES notation for N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide?
The canonical SMILES for N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide is CC(=O)NCCCc1cccc(N2CCN(CCc3ccccc3OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide?
The InChIKey is SQWBKBYRGYUROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N3O2/c1-23(42)39-12-5-7-24-6-4-9-29(20-24)41-16-14-40(15-17-41)13-11-26-8-2-3-10-30(26)43-22-25-18-27(31(33,34)35)21-28(19-25)32(36,37)38/h2-4,6,8-10,18-21H,5,7,11-17,22H2,1H3,(H,39,42).
What are the key properties of N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide?
N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide has a molecular weight of 607.64 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]piperazin-1-yl]phenyl]propyl]acetamide is sourced from PubChem (CID 87894732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).