N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

C22H32F2N4 — CID 89085563

IUPACN-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(\N)C(F)F)CCC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H32F2N4/c1-3-5-15(12-20(26)22(23)24)17-11-16(6-4-2)19(14-25)21(13-17)28-18-7-9-27-10-8-18/h4,6,11-15,18,22,27-28H,2-3,5,7-10,25-26H2,1H3/b16-6-,19-14+,20-12-
InChIKeyNYNQORXZKPOBIT-HDQYNSNWSA-N
MW390.52 g/mol
LogP2.51
Rot. Bonds8

About N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085563) has the molecular formula C22H32F2N4 and a molecular weight of 390.52 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085563
Molecular FormulaC22H32F2N4
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC NameN-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(\N)C(F)F)CCC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H32F2N4/c1-3-5-15(12-20(26)22(23)24)17-11-16(6-4-2)19(14-25)21(13-17)28-18-7-9-27-10-8-18/h4,6,11-15,18,22,27-28H,2-3,5,7-10,25-26H2,1H3/b16-6-,19-14+,20-12-
InChIKeyNYNQORXZKPOBIT-HDQYNSNWSA-N
XLogP2.51
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085563) is N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C(/C=C(\N)C(F)F)CCC)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is NYNQORXZKPOBIT-HDQYNSNWSA-N. The full InChI is InChI=1S/C22H32F2N4/c1-3-5-15(12-20(26)22(23)24)17-11-16(6-4-2)19(14-25)21(13-17)28-18-7-9-27-10-8-18/h4,6,11-15,18,22,27-28H,2-3,5,7-10,25-26H2,1H3/b16-6-,19-14+,20-12-.
What are the key properties of N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 390.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).