4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol

C23H31F2NOS — CID 59599248

IUPAC4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
SMILESCC(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1
InChIInChI=1S/C23H31F2NOS/c1-16(2)22-12-18(15-28-22)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15-16,21,26-27H,3-9,14H2,1-2H3
InChIKeyFDTQAERXDFTJKJ-UHFFFAOYSA-N
MW407.57 g/mol
LogP5.89
Rot. Bonds8

About 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol

4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 59599248) has the molecular formula C23H31F2NOS and a molecular weight of 407.57 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
PubChem CID59599248
Molecular FormulaC23H31F2NOS
Molecular Weight407.57 g/mol
Exact Mass407.21
IUPAC Name4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
SMILESCC(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1
InChIInChI=1S/C23H31F2NOS/c1-16(2)22-12-18(15-28-22)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15-16,21,26-27H,3-9,14H2,1-2H3
InChIKeyFDTQAERXDFTJKJ-UHFFFAOYSA-N
XLogP5.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol 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 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol (CID 59599248) is 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol is CC(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is FDTQAERXDFTJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NOS/c1-16(2)22-12-18(15-28-22)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15-16,21,26-27H,3-9,14H2,1-2H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol has a molecular weight of 407.57 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 59599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).