(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine

C19H28F3N3 — CID 155002007

IUPAC(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
SMILESC=C(/C=C\C1=C(C)N(C)[C@H]2CCN1C2)C(=C)NC(CCC)C(F)(F)F
InChIInChI=1S/C19H28F3N3/c1-6-7-18(19(20,21)22)23-14(3)13(2)8-9-17-15(4)24(5)16-10-11-25(17)12-16/h8-9,16,18,23H,2-3,6-7,10-12H2,1,4-5H3/b9-8-/t16-,18?/m0/s1
InChIKeyBSHRXZHXIDECNT-GITQKFFDSA-N
MW355.45 g/mol
LogP4.18
Rot. Bonds7

About (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine

(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine (PubChem CID 155002007) has the molecular formula C19H28F3N3 and a molecular weight of 355.45 g/mol. Its IUPAC name is (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine.

Molecular Properties

Compound Name(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
PubChem CID155002007
Molecular FormulaC19H28F3N3
Molecular Weight355.45 g/mol
Exact Mass355.22
IUPAC Name(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
SMILESC=C(/C=C\C1=C(C)N(C)[C@H]2CCN1C2)C(=C)NC(CCC)C(F)(F)F
InChIInChI=1S/C19H28F3N3/c1-6-7-18(19(20,21)22)23-14(3)13(2)8-9-17-15(4)24(5)16-10-11-25(17)12-16/h8-9,16,18,23H,2-3,6-7,10-12H2,1,4-5H3/b9-8-/t16-,18?/m0/s1
InChIKeyBSHRXZHXIDECNT-GITQKFFDSA-N
XLogP4.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine?
The IUPAC name of (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine (CID 155002007) is (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine.
What is the SMILES notation for (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine?
The canonical SMILES for (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine is C=C(/C=C\C1=C(C)N(C)[C@H]2CCN1C2)C(=C)NC(CCC)C(F)(F)F.
What is the InChIKey of (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine?
The InChIKey is BSHRXZHXIDECNT-GITQKFFDSA-N. The full InChI is InChI=1S/C19H28F3N3/c1-6-7-18(19(20,21)22)23-14(3)13(2)8-9-17-15(4)24(5)16-10-11-25(17)12-16/h8-9,16,18,23H,2-3,6-7,10-12H2,1,4-5H3/b9-8-/t16-,18?/m0/s1.
What are the key properties of (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine?
(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine has a molecular weight of 355.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine is sourced from PubChem (CID 155002007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).