3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene

C35H48ClF2N5 — CID 145238671

IUPAC3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene
SMILESC=C.C=C(C1CC1)N1CC(N2CCC(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)CC2)C1.CC.CNc1cccc(Cl)c1
InChIInChI=1S/C24H30F2N4.C7H8ClN.C2H6.C2H4/c1-16(19-6-7-19)30-14-21(15-30)29-10-8-18(9-11-29)12-17-2-4-20(5-3-17)22-13-23(24(25)26)28-27-22;1-9-7-4-2-3-6(8)5-7;2*1-2/h2-5,18-19,21,24H,1,6-15H2;2-5,9H,1H3;1-2H3;1-2H2
InChIKeyUFDNIOMIFVGWLG-UHFFFAOYSA-N
MW612.25 g/mol
LogP8.57
Rot. Bonds8

About 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene

3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene (PubChem CID 145238671) has the molecular formula C35H48ClF2N5 and a molecular weight of 612.25 g/mol. Its IUPAC name is 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene.

Molecular Properties

Compound Name3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene
PubChem CID145238671
Molecular FormulaC35H48ClF2N5
Molecular Weight612.25 g/mol
Exact Mass611.36
IUPAC Name3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene
SMILESC=C.C=C(C1CC1)N1CC(N2CCC(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)CC2)C1.CC.CNc1cccc(Cl)c1
InChIInChI=1S/C24H30F2N4.C7H8ClN.C2H6.C2H4/c1-16(19-6-7-19)30-14-21(15-30)29-10-8-18(9-11-29)12-17-2-4-20(5-3-17)22-13-23(24(25)26)28-27-22;1-9-7-4-2-3-6(8)5-7;2*1-2/h2-5,18-19,21,24H,1,6-15H2;2-5,9H,1H3;1-2H3;1-2H2
InChIKeyUFDNIOMIFVGWLG-UHFFFAOYSA-N
XLogP8.57
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.25
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
CID 145239199
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
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537
(E)-1-[4-[[1-(1-ethylazetidin-3-yl)piperidin-4-yl]methyl]phenyl]-4,4-difluoro-N-(methylideneamino)butan-1-imine
CID 145238591
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-ethylsulfanyl-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]aniline;ethane
CID 145238794
3-(4-benzylpiperidin-1-yl)-N-(3-methylsulfanylphenyl)azetidine-1-carboxamide
CID 23140490
[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
CID 20689413
N-benzyl-3-(4-benzylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139846
N-[2-(4-tert-butylpiperidin-1-yl)ethyl]-3-chloroaniline
CID 63501829
N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
CID 145239405
3-(4-benzylpiperidin-1-yl)-N-(4-fluorophenyl)azetidine-1-carboxamide
CID 23140030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene?
The IUPAC name of 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene (CID 145238671) is 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene.
What is the SMILES notation for 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene?
The canonical SMILES for 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene is C=C.C=C(C1CC1)N1CC(N2CCC(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)CC2)C1.CC.CNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene?
The InChIKey is UFDNIOMIFVGWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4.C7H8ClN.C2H6.C2H4/c1-16(19-6-7-19)30-14-21(15-30)29-10-8-18(9-11-29)12-17-2-4-20(5-3-17)22-13-23(24(25)26)28-27-22;1-9-7-4-2-3-6(8)5-7;2*1-2/h2-5,18-19,21,24H,1,6-15H2;2-5,9H,1H3;1-2H3;1-2H2.
What are the key properties of 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene?
3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene has a molecular weight of 612.25 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methylaniline;1-[1-(1-cyclopropylethenyl)azetidin-3-yl]-4-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperidine;ethane;ethene is sourced from PubChem (CID 145238671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).