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

C22H29F2NOS — CID 70332771

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C22H29F2NOS/c1-2-16-12-21(27-15-16)22(8-4-3-5-9-22)25-14-20(26)7-6-17-10-18(23)13-19(24)11-17/h10-13,15,20,25-26H,2-9,14H2,1H3/t20-/m0/s1
InChIKeyFPPFAHHJOIPQIM-FQEVSTJZSA-N
MW393.54 g/mol
LogP5.33
Rot. Bonds8

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

(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 70332771) has the molecular formula C22H29F2NOS and a molecular weight of 393.54 g/mol. Its IUPAC name is (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
PubChem CID70332771
Molecular FormulaC22H29F2NOS
Molecular Weight393.54 g/mol
Exact Mass393.19
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C22H29F2NOS/c1-2-16-12-21(27-15-16)22(8-4-3-5-9-22)25-14-20(26)7-6-17-10-18(23)13-19(24)11-17/h10-13,15,20,25-26H,2-9,14H2,1H3/t20-/m0/s1
InChIKeyFPPFAHHJOIPQIM-FQEVSTJZSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-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 (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (CID 70332771) is (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is CCc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is FPPFAHHJOIPQIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29F2NOS/c1-2-16-12-21(27-15-16)22(8-4-3-5-9-22)25-14-20(26)7-6-17-10-18(23)13-19(24)11-17/h10-13,15,20,25-26H,2-9,14H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol has a molecular weight of 393.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 70332771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).