4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine

C23H28F3N3O — CID 168905997

IUPAC4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine
SMILESCC/C=C(\CC)c1c(N(C)C2CCC2)ccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O/c1-4-7-16(5-2)21-20(29(3)18-8-6-9-18)14-15-27-22(21)28-17-10-12-19(13-11-17)30-23(24,25)26/h7,10-15,18H,4-6,8-9H2,1-3H3,(H,27,28)/b16-7+
InChIKeyOLXCIWYEFNLEDK-FRKPEAEDSA-N
MW419.49 g/mol
LogP6.92
Rot. Bonds8

About 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine

4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine (PubChem CID 168905997) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine
PubChem CID168905997
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine
SMILESCC/C=C(\CC)c1c(N(C)C2CCC2)ccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O/c1-4-7-16(5-2)21-20(29(3)18-8-6-9-18)14-15-27-22(21)28-17-10-12-19(13-11-17)30-23(24,25)26/h7,10-15,18H,4-6,8-9H2,1-3H3,(H,27,28)/b16-7+
InChIKeyOLXCIWYEFNLEDK-FRKPEAEDSA-N
XLogP6.92
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine?
The IUPAC name of 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine (CID 168905997) is 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine is CC/C=C(\CC)c1c(N(C)C2CCC2)ccnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine?
The InChIKey is OLXCIWYEFNLEDK-FRKPEAEDSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-4-7-16(5-2)21-20(29(3)18-8-6-9-18)14-15-27-22(21)28-17-10-12-19(13-11-17)30-23(24,25)26/h7,10-15,18H,4-6,8-9H2,1-3H3,(H,27,28)/b16-7+.
What are the key properties of 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine?
4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine has a molecular weight of 419.49 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine is sourced from PubChem (CID 168905997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).