ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine

C21H35F3N4 — CID 142128360

IUPACethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine
SMILESC/C=C(C(=C/C)\C(F)(F)F)/c1cc(NC)cc(C2CCNCC2)n1.CC.CN
InChIInChI=1S/C18H24F3N3.C2H6.CH5N/c1-4-14(15(5-2)18(19,20)21)17-11-13(22-3)10-16(24-17)12-6-8-23-9-7-12;2*1-2/h4-5,10-12,23H,6-9H2,1-3H3,(H,22,24);1-2H3;2H2,1H3/b14-4+,15-5+;;
InChIKeyVSCLHQDYDAFDAT-AGCDYWESSA-N
MW400.53 g/mol
LogP5.10
Rot. Bonds4

About ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine

ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine (PubChem CID 142128360) has the molecular formula C21H35F3N4 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine.

Molecular Properties

Compound Nameethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine
PubChem CID142128360
Molecular FormulaC21H35F3N4
Molecular Weight400.53 g/mol
Exact Mass400.28
IUPAC Nameethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine
SMILESC/C=C(C(=C/C)\C(F)(F)F)/c1cc(NC)cc(C2CCNCC2)n1.CC.CN
InChIInChI=1S/C18H24F3N3.C2H6.CH5N/c1-4-14(15(5-2)18(19,20)21)17-11-13(22-3)10-16(24-17)12-6-8-23-9-7-12;2*1-2/h4-5,10-12,23H,6-9H2,1-3H3,(H,22,24);1-2H3;2H2,1H3/b14-4+,15-5+;;
InChIKeyVSCLHQDYDAFDAT-AGCDYWESSA-N
XLogP5.10
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 53321499
CID 53321499
CID 66509332
CID 66509332
CID 145982977
CID 145982977
CID 110249262
CID 110249262
CID 57445256
CID 57445256
CID 138635981
CID 138635981
CID 44300021
CID 44300021
CID 95825226
CID 95825226
CID 110252935
CID 110252935
CID 110252936
CID 110252936
CID 110252937
CID 110252937
CID 110252938
CID 110252938

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine?
The IUPAC name of ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine (CID 142128360) is ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine.
What is the SMILES notation for ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine?
The canonical SMILES for ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine is C/C=C(C(=C/C)\C(F)(F)F)/c1cc(NC)cc(C2CCNCC2)n1.CC.CN.
What is the InChIKey of ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine?
The InChIKey is VSCLHQDYDAFDAT-AGCDYWESSA-N. The full InChI is InChI=1S/C18H24F3N3.C2H6.CH5N/c1-4-14(15(5-2)18(19,20)21)17-11-13(22-3)10-16(24-17)12-6-8-23-9-7-12;2*1-2/h4-5,10-12,23H,6-9H2,1-3H3,(H,22,24);1-2H3;2H2,1H3/b14-4+,15-5+;;.
What are the key properties of ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine?
ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine has a molecular weight of 400.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;N-methyl-2-piperidin-4-yl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]pyridin-4-amine is sourced from PubChem (CID 142128360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).