3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C29H42FN3O4 — CID 11497216

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccc(F)cc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H42FN3O4/c1-36-15-6-16-37-29(21-10-12-23(30)13-11-21)22-9-5-14-33(19-22)26-25(27(34)28(26)35)32-24(18-31)17-20-7-3-2-4-8-20/h10-13,20,22,24,29,32H,2-9,14-19,31H2,1H3
InChIKeyDDRCRTRIQGPQQE-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.14
Rot. Bonds13

About 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 11497216) has the molecular formula C29H42FN3O4 and a molecular weight of 515.67 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID11497216
Molecular FormulaC29H42FN3O4
Molecular Weight515.67 g/mol
Exact Mass515.32
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccc(F)cc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H42FN3O4/c1-36-15-6-16-37-29(21-10-12-23(30)13-11-21)22-9-5-14-33(19-22)26-25(27(34)28(26)35)32-24(18-31)17-20-7-3-2-4-8-20/h10-13,20,22,24,29,32H,2-9,14-19,31H2,1H3
InChIKeyDDRCRTRIQGPQQE-UHFFFAOYSA-N
XLogP4.14
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 11497216) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccc(F)cc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is DDRCRTRIQGPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O4/c1-36-15-6-16-37-29(21-10-12-23(30)13-11-21)22-9-5-14-33(19-22)26-25(27(34)28(26)35)32-24(18-31)17-20-7-3-2-4-8-20/h10-13,20,22,24,29,32H,2-9,14-19,31H2,1H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 515.67 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11497216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).