quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate

C27H25F3N6O4 — CID 123876424

IUPACquinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3cn[nH]c3)CC2)cc1OC(F)(F)F)OCc1cccc2cccnc12
InChIInChI=1S/C27H25F3N6O4/c28-27(29,30)40-23-13-20(25(37)36-11-9-35(10-12-36)16-18-14-32-33-15-18)6-7-22(23)34-26(38)39-17-21-4-1-3-19-5-2-8-31-24(19)21/h1-8,13-15H,9-12,16-17H2,(H,32,33)(H,34,38)
InChIKeyAVBNBXQXYCTMRJ-UHFFFAOYSA-N
MW554.53 g/mol
LogP4.56
Rot. Bonds7

About quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate

quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate (PubChem CID 123876424) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Namequinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate
PubChem CID123876424
Molecular FormulaC27H25F3N6O4
Molecular Weight554.53 g/mol
Exact Mass554.19
IUPAC Namequinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3cn[nH]c3)CC2)cc1OC(F)(F)F)OCc1cccc2cccnc12
InChIInChI=1S/C27H25F3N6O4/c28-27(29,30)40-23-13-20(25(37)36-11-9-35(10-12-36)16-18-14-32-33-15-18)6-7-22(23)34-26(38)39-17-21-4-1-3-19-5-2-8-31-24(19)21/h1-8,13-15H,9-12,16-17H2,(H,32,33)(H,34,38)
InChIKeyAVBNBXQXYCTMRJ-UHFFFAOYSA-N
XLogP4.56
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 150897432
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 89180133
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623056
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
CID 121290910
4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 174703248
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622948

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate (CID 123876424) is quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(C(=O)N2CCN(Cc3cn[nH]c3)CC2)cc1OC(F)(F)F)OCc1cccc2cccnc12.
What is the InChIKey of quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is AVBNBXQXYCTMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c28-27(29,30)40-23-13-20(25(37)36-11-9-35(10-12-36)16-18-14-32-33-15-18)6-7-22(23)34-26(38)39-17-21-4-1-3-19-5-2-8-31-24(19)21/h1-8,13-15H,9-12,16-17H2,(H,32,33)(H,34,38).
What are the key properties of quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate?
quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 554.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 123876424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).