[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone

C27H27ClFN5O — CID 19518944

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c2ccccc2n1
InChIInChI=1S/C27H27ClFN5O/c1-17-26(18(2)32(3)31-17)25-15-22(21-6-4-5-7-24(21)30-25)27(35)34-12-10-33(11-13-34)16-19-8-9-20(29)14-23(19)28/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyQHZZTKMXBRMPFR-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.00
Rot. Bonds4

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 19518944) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID19518944
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c2ccccc2n1
InChIInChI=1S/C27H27ClFN5O/c1-17-26(18(2)32(3)31-17)25-15-22(21-6-4-5-7-24(21)30-25)27(35)34-12-10-33(11-13-34)16-19-8-9-20(29)14-23(19)28/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyQHZZTKMXBRMPFR-UHFFFAOYSA-N
XLogP5.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512795
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518857
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19518878
(4-thiophen-2-ylsulfonylpiperazin-1-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518964
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518924
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518876
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518929
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19290962
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518978
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19518889

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone (CID 19518944) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone is Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c2ccccc2n1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is QHZZTKMXBRMPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-17-26(18(2)32(3)31-17)25-15-22(21-6-4-5-7-24(21)30-25)27(35)34-12-10-33(11-13-34)16-19-8-9-20(29)14-23(19)28/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 492.00 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 19518944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).