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3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane

C38H54ClF3N4 — CID 142488553

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane
SMILESC=CNc1ccc(/C(CCC)=C2/CCCN(c3ncc(C(F)(F)F)cn3)C2)c(Cl)c1C.CC.CC.CCc1cccc(CC)c1C
InChIInChI=1S/C23H26ClF3N4.C11H16.2C2H6/c1-4-7-18(19-9-10-20(28-5-2)15(3)21(19)24)16-8-6-11-31(14-16)22-29-12-17(13-30-22)23(25,26)27;1-4-10-7-6-8-11(5-2)9(10)3;2*1-2/h5,9-10,12-13,28H,2,4,6-8,11,14H2,1,3H3;6-8H,4-5H2,1-3H3;2*1-2H3/b18-16-;;;
InChIKeyVBNSIASYPOLGKR-KSRCQCORSA-N
MW659.33 g/mol
LogP12.04
Rot. Bonds8

About 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane

3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane (PubChem CID 142488553) has the molecular formula C38H54ClF3N4 and a molecular weight of 659.33 g/mol. Its IUPAC name is 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane.

Molecular Properties

Compound Name3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane
PubChem CID142488553
Molecular FormulaC38H54ClF3N4
Molecular Weight659.33 g/mol
Exact Mass658.40
IUPAC Name3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane
SMILESC=CNc1ccc(/C(CCC)=C2/CCCN(c3ncc(C(F)(F)F)cn3)C2)c(Cl)c1C.CC.CC.CCc1cccc(CC)c1C
InChIInChI=1S/C23H26ClF3N4.C11H16.2C2H6/c1-4-7-18(19-9-10-20(28-5-2)15(3)21(19)24)16-8-6-11-31(14-16)22-29-12-17(13-30-22)23(25,26)27;1-4-10-7-6-8-11(5-2)9(10)3;2*1-2/h5,9-10,12-13,28H,2,4,6-8,11,14H2,1,3H3;6-8H,4-5H2,1-3H3;2*1-2H3/b18-16-;;;
InChIKeyVBNSIASYPOLGKR-KSRCQCORSA-N
XLogP12.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.33
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane?
The IUPAC name of 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane (CID 142488553) is 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane.
What is the SMILES notation for 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane?
The canonical SMILES for 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane is C=CNc1ccc(/C(CCC)=C2/CCCN(c3ncc(C(F)(F)F)cn3)C2)c(Cl)c1C.CC.CC.CCc1cccc(CC)c1C.
What is the InChIKey of 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane?
The InChIKey is VBNSIASYPOLGKR-KSRCQCORSA-N. The full InChI is InChI=1S/C23H26ClF3N4.C11H16.2C2H6/c1-4-7-18(19-9-10-20(28-5-2)15(3)21(19)24)16-8-6-11-31(14-16)22-29-12-17(13-30-22)23(25,26)27;1-4-10-7-6-8-11(5-2)9(10)3;2*1-2/h5,9-10,12-13,28H,2,4,6-8,11,14H2,1,3H3;6-8H,4-5H2,1-3H3;2*1-2H3/b18-16-;;;.
What are the key properties of 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane?
3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane has a molecular weight of 659.33 g/mol, XLogP of 12.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethenyl-2-methyl-4-[(1Z)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]butyl]aniline;1,3-diethyl-2-methylbenzene;ethane is sourced from PubChem (CID 142488553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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