4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

C24H22F3N5O — CID 22032095

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCOc1ccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H22F3N5O/c1-33-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-8-9-28-21-7-2-16(14-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H,29,30)
InChIKeyZIODNAMFWKBMPV-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 22032095) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
PubChem CID22032095
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCOc1ccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H22F3N5O/c1-33-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-8-9-28-21-7-2-16(14-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H,29,30)
InChIKeyZIODNAMFWKBMPV-UHFFFAOYSA-N
XLogP4.98
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (CID 22032095) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is COc1ccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is ZIODNAMFWKBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-33-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-8-9-28-21-7-2-16(14-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H,29,30).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 453.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is sourced from PubChem (CID 22032095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).