1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine

C29H37F2N3O — CID 91082295

IUPAC1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine
SMILESCC(C)(C)c1cccc(C2(NCCC(Cc3cc(F)cc(F)c3)Nc3ncco3)CCCCC2)c1
InChIInChI=1S/C29H37F2N3O/c1-28(2,3)22-8-7-9-23(19-22)29(11-5-4-6-12-29)33-13-10-26(34-27-32-14-15-35-27)18-21-16-24(30)20-25(31)17-21/h7-9,14-17,19-20,26,33H,4-6,10-13,18H2,1-3H3,(H,32,34)
InChIKeyHVTWCSASBRXFKJ-UHFFFAOYSA-N
MW481.63 g/mol
LogP7.11
Rot. Bonds9

About 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine

1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine (PubChem CID 91082295) has the molecular formula C29H37F2N3O and a molecular weight of 481.63 g/mol. Its IUPAC name is 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine
PubChem CID91082295
Molecular FormulaC29H37F2N3O
Molecular Weight481.63 g/mol
Exact Mass481.29
IUPAC Name1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine
SMILESCC(C)(C)c1cccc(C2(NCCC(Cc3cc(F)cc(F)c3)Nc3ncco3)CCCCC2)c1
InChIInChI=1S/C29H37F2N3O/c1-28(2,3)22-8-7-9-23(19-22)29(11-5-4-6-12-29)33-13-10-26(34-27-32-14-15-35-27)18-21-16-24(30)20-25(31)17-21/h7-9,14-17,19-20,26,33H,4-6,10-13,18H2,1-3H3,(H,32,34)
InChIKeyHVTWCSASBRXFKJ-UHFFFAOYSA-N
XLogP7.11
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine 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 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine?
The IUPAC name of 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine (CID 91082295) is 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine is CC(C)(C)c1cccc(C2(NCCC(Cc3cc(F)cc(F)c3)Nc3ncco3)CCCCC2)c1.
What is the InChIKey of 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine?
The InChIKey is HVTWCSASBRXFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O/c1-28(2,3)22-8-7-9-23(19-22)29(11-5-4-6-12-29)33-13-10-26(34-27-32-14-15-35-27)18-21-16-24(30)20-25(31)17-21/h7-9,14-17,19-20,26,33H,4-6,10-13,18H2,1-3H3,(H,32,34).
What are the key properties of 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine?
1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine has a molecular weight of 481.63 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-tert-butylphenyl)cyclohexyl]-4-(3,5-difluorophenyl)-3-N-(1,3-oxazol-2-yl)butane-1,3-diamine is sourced from PubChem (CID 91082295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).