N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane

C29H35F3N4 — CID 145239475

IUPACN-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
SMILESC.C=C(C1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C28H31F3N4.CH4/c1-19(20-12-14-34(15-13-20)23-8-5-9-23)35(24-6-3-2-4-7-24)18-22-11-10-21(16-25(22)29)26-17-27(28(30)31)33-32-26;/h2-4,6-7,10-11,16,20,23,28H,1,5,8-9,12-15,17-18H2;1H4
InChIKeyXVEQRKJQOJRMLC-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.06
Rot. Bonds8

About N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane

N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane (PubChem CID 145239475) has the molecular formula C29H35F3N4 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane.

Molecular Properties

Compound NameN-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
PubChem CID145239475
Molecular FormulaC29H35F3N4
Molecular Weight496.62 g/mol
Exact Mass496.28
IUPAC NameN-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
SMILESC.C=C(C1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C28H31F3N4.CH4/c1-19(20-12-14-34(15-13-20)23-8-5-9-23)35(24-6-3-2-4-7-24)18-22-11-10-21(16-25(22)29)26-17-27(28(30)31)33-32-26;/h2-4,6-7,10-11,16,20,23,28H,1,5,8-9,12-15,17-18H2;1H4
InChIKeyXVEQRKJQOJRMLC-UHFFFAOYSA-N
XLogP7.06
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171513980
N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane
CID 145239850
3-chloro-N-[3-[4-(1-cyclopropylethenyl)piperazin-1-yl]prop-1-en-2-yl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline;1-(1-cyclopropylethenyl)piperazine;methane
CID 145239614
3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline
CID 145239129
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862
N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
CID 145239765
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane?
The IUPAC name of N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane (CID 145239475) is N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane.
What is the SMILES notation for N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane?
The canonical SMILES for N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane is C.C=C(C1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.
What is the InChIKey of N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane?
The InChIKey is XVEQRKJQOJRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4.CH4/c1-19(20-12-14-34(15-13-20)23-8-5-9-23)35(24-6-3-2-4-7-24)18-22-11-10-21(16-25(22)29)26-17-27(28(30)31)33-32-26;/h2-4,6-7,10-11,16,20,23,28H,1,5,8-9,12-15,17-18H2;1H4.
What are the key properties of N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane?
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane has a molecular weight of 496.62 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane is sourced from PubChem (CID 145239475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).