[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide

C24H34FN5 — CID 170238749

IUPAC[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide
SMILESC=C1C(N2CC(F)CC(NC(CC(C)C)=C(C)C)C2)=CC=C(NC#N)/C1=N\C=C/C
InChIInChI=1S/C24H34FN5/c1-7-10-27-24-18(6)23(9-8-21(24)28-15-26)30-13-19(25)12-20(14-30)29-22(17(4)5)11-16(2)3/h7-10,16,19-20,28-29H,6,11-14H2,1-5H3/b10-7-,27-24-
InChIKeyIGFOHXCJRMWDGX-XGBSHYDKSA-N
MW411.57 g/mol
LogP4.71
Rot. Bonds7

About [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide

[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide (PubChem CID 170238749) has the molecular formula C24H34FN5 and a molecular weight of 411.57 g/mol. Its IUPAC name is [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide.

Molecular Properties

Compound Name[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide
PubChem CID170238749
Molecular FormulaC24H34FN5
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide
SMILESC=C1C(N2CC(F)CC(NC(CC(C)C)=C(C)C)C2)=CC=C(NC#N)/C1=N\C=C/C
InChIInChI=1S/C24H34FN5/c1-7-10-27-24-18(6)23(9-8-21(24)28-15-26)30-13-19(25)12-20(14-30)29-22(17(4)5)11-16(2)3/h7-10,16,19-20,28-29H,6,11-14H2,1-5H3/b10-7-,27-24-
InChIKeyIGFOHXCJRMWDGX-XGBSHYDKSA-N
XLogP4.71
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide?
The IUPAC name of [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide (CID 170238749) is [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide.
What is the SMILES notation for [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide?
The canonical SMILES for [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide is C=C1C(N2CC(F)CC(NC(CC(C)C)=C(C)C)C2)=CC=C(NC#N)/C1=N\C=C/C.
What is the InChIKey of [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide?
The InChIKey is IGFOHXCJRMWDGX-XGBSHYDKSA-N. The full InChI is InChI=1S/C24H34FN5/c1-7-10-27-24-18(6)23(9-8-21(24)28-15-26)30-13-19(25)12-20(14-30)29-22(17(4)5)11-16(2)3/h7-10,16,19-20,28-29H,6,11-14H2,1-5H3/b10-7-,27-24-.
What are the key properties of [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide?
[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide has a molecular weight of 411.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide is sourced from PubChem (CID 170238749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).