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

C29H41F2N3O4 — CID 11548298

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccc(F)c(F)c1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H41F2N3O4/c1-37-13-6-14-38-29(20-10-11-23(30)24(31)16-20)21-9-5-12-34(18-21)26-25(27(35)28(26)36)33-22(17-32)15-19-7-3-2-4-8-19/h10-11,16,19,21-22,29,33H,2-9,12-15,17-18,32H2,1H3
InChIKeyWWGWMDUYPOPVNK-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.28
Rot. Bonds13

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

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 11548298) has the molecular formula C29H41F2N3O4 and a molecular weight of 533.66 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(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-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID11548298
Molecular FormulaC29H41F2N3O4
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccc(F)c(F)c1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H41F2N3O4/c1-37-13-6-14-38-29(20-10-11-23(30)24(31)16-20)21-9-5-12-34(18-21)26-25(27(35)28(26)36)33-22(17-32)15-19-7-3-2-4-8-19/h10-11,16,19,21-22,29,33H,2-9,12-15,17-18,32H2,1H3
InChIKeyWWGWMDUYPOPVNK-UHFFFAOYSA-N
XLogP4.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.28
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-[(3,4-difluorophenyl)-(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-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 11548298) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(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-[(3,4-difluorophenyl)-(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-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccc(F)c(F)c1)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-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is WWGWMDUYPOPVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N3O4/c1-37-13-6-14-38-29(20-10-11-23(30)24(31)16-20)21-9-5-12-34(18-21)26-25(27(35)28(26)36)33-22(17-32)15-19-7-3-2-4-8-19/h10-11,16,19,21-22,29,33H,2-9,12-15,17-18,32H2,1H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 533.66 g/mol, XLogP of 4.28, 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-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).