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

C29H41F2N3O4 — CID 91470447

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1c(F)ccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1F
InChIInChI=1S/C29H41F2N3O4/c1-3-23(37-2)38-29-22(30)12-11-20(24(29)31)14-19-10-7-13-34(17-19)26-25(27(35)28(26)36)33-21(16-32)15-18-8-5-4-6-9-18/h11-12,18-19,21,23,33H,3-10,13-17,32H2,1-2H3
InChIKeyRWFFNTXPEPPPSF-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.49
Rot. Bonds12

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

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 91470447) 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-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID91470447
Molecular FormulaC29H41F2N3O4
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1c(F)ccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1F
InChIInChI=1S/C29H41F2N3O4/c1-3-23(37-2)38-29-22(30)12-11-20(24(29)31)14-19-10-7-13-34(17-19)26-25(27(35)28(26)36)33-21(16-32)15-18-8-5-4-6-9-18/h11-12,18-19,21,23,33H,3-10,13-17,32H2,1-2H3
InChIKeyRWFFNTXPEPPPSF-UHFFFAOYSA-N
XLogP4.49
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 91470447) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]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-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CCC(OC)Oc1c(F)ccc(CC2CCCN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)C2)c1F.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is RWFFNTXPEPPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N3O4/c1-3-23(37-2)38-29-22(30)12-11-20(24(29)31)14-19-10-7-13-34(17-19)26-25(27(35)28(26)36)33-21(16-32)15-18-8-5-4-6-9-18/h11-12,18-19,21,23,33H,3-10,13-17,32H2,1-2H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 533.66 g/mol, XLogP of 4.49, 12 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-[[2,4-difluoro-3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91470447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).