N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C29H42F3N3O — CID 24948315

IUPACN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCC(C)N1CCN(CCCCc2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H42F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-10-25(11-9-24)28(16-18-33(3)4)36-27-14-12-26(13-15-27)29(30,31)32/h8-15,23,28H,5-7,16-22H2,1-4H3
InChIKeyXMPORTBQJZQMQJ-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.13
Rot. Bonds12

About N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 24948315) has the molecular formula C29H42F3N3O and a molecular weight of 505.67 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID24948315
Molecular FormulaC29H42F3N3O
Molecular Weight505.67 g/mol
Exact Mass505.33
IUPAC NameN,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCC(C)N1CCN(CCCCc2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H42F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-10-25(11-9-24)28(16-18-33(3)4)36-27-14-12-26(13-15-27)29(30,31)32/h8-15,23,28H,5-7,16-22H2,1-4H3
InChIKeyXMPORTBQJZQMQJ-UHFFFAOYSA-N
XLogP6.13
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
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,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 24948315) is N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CC(C)N1CCN(CCCCc2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is XMPORTBQJZQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N3O/c1-23(2)35-21-19-34(20-22-35)17-6-5-7-24-8-10-25(11-9-24)28(16-18-33(3)4)36-27-14-12-26(13-15-27)29(30,31)32/h8-15,23,28H,5-7,16-22H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 505.67 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 24948315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).