3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine

C26H29F6N5O — CID 73348043

IUPAC3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F6N5O/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(22-7-5-21(6-8-22)25(27,28)29)34-24(20)19-3-9-23(10-4-19)38-26(30,31)32/h3-10,18,33H,2,11-17H2,1H3
InChIKeyUPOKKAQGPFJERF-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.18
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine

3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 73348043) has the molecular formula C26H29F6N5O and a molecular weight of 541.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID73348043
Molecular FormulaC26H29F6N5O
Molecular Weight541.54 g/mol
Exact Mass541.23
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F6N5O/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(22-7-5-21(6-8-22)25(27,28)29)34-24(20)19-3-9-23(10-4-19)38-26(30,31)32/h3-10,18,33H,2,11-17H2,1H3
InChIKeyUPOKKAQGPFJERF-UHFFFAOYSA-N
XLogP5.18
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine (CID 73348043) is 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is UPOKKAQGPFJERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(22-7-5-21(6-8-22)25(27,28)29)34-24(20)19-3-9-23(10-4-19)38-26(30,31)32/h3-10,18,33H,2,11-17H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 541.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 73348043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).