[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone

C32H41F2N5O2 — CID 176942863

IUPAC[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone
SMILESC=C1CCc2nn(-c3ccc(C4CCCC4)cc3O)c3c2C(C1)N(C(=O)C1CNC(C(F)(F)C(=C)C)CC1N)CC3
InChIInChI=1S/C32H41F2N5O2/c1-18(2)32(33,34)29-16-23(35)22(17-36-29)31(41)38-13-12-26-30-24(10-8-19(3)14-27(30)38)37-39(26)25-11-9-21(15-28(25)40)20-6-4-5-7-20/h9,11,15,20,22-23,27,29,36,40H,1,3-8,10,12-14,16-17,35H2,2H3
InChIKeyPBHGHKSGLFXEAQ-UHFFFAOYSA-N
MW565.71 g/mol
LogP5.07
Rot. Bonds5

About [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone

[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone (PubChem CID 176942863) has the molecular formula C32H41F2N5O2 and a molecular weight of 565.71 g/mol. Its IUPAC name is [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone.

Molecular Properties

Compound Name[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone
PubChem CID176942863
Molecular FormulaC32H41F2N5O2
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone
SMILESC=C1CCc2nn(-c3ccc(C4CCCC4)cc3O)c3c2C(C1)N(C(=O)C1CNC(C(F)(F)C(=C)C)CC1N)CC3
InChIInChI=1S/C32H41F2N5O2/c1-18(2)32(33,34)29-16-23(35)22(17-36-29)31(41)38-13-12-26-30-24(10-8-19(3)14-27(30)38)37-39(26)25-11-9-21(15-28(25)40)20-6-4-5-7-20/h9,11,15,20,22-23,27,29,36,40H,1,3-8,10,12-14,16-17,35H2,2H3
InChIKeyPBHGHKSGLFXEAQ-UHFFFAOYSA-N
XLogP5.07
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone?
The IUPAC name of [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone (CID 176942863) is [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone.
What is the SMILES notation for [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone?
The canonical SMILES for [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone is C=C1CCc2nn(-c3ccc(C4CCCC4)cc3O)c3c2C(C1)N(C(=O)C1CNC(C(F)(F)C(=C)C)CC1N)CC3.
What is the InChIKey of [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone?
The InChIKey is PBHGHKSGLFXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N5O2/c1-18(2)32(33,34)29-16-23(35)22(17-36-29)31(41)38-13-12-26-30-24(10-8-19(3)14-27(30)38)37-39(26)25-11-9-21(15-28(25)40)20-6-4-5-7-20/h9,11,15,20,22-23,27,29,36,40H,1,3-8,10,12-14,16-17,35H2,2H3.
What are the key properties of [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone?
[4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone has a molecular weight of 565.71 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(1,1-difluoro-2-methylprop-2-enyl)piperidin-3-yl]-[3-(4-cyclopentyl-2-hydroxyphenyl)-10-methylidene-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-7-yl]methanone is sourced from PubChem (CID 176942863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).