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

C22H29F2NOS — CID 59599296

IUPAC4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1
InChIInChI=1S/C22H29F2NOS/c1-2-21-12-17(15-27-21)22(8-4-3-5-9-22)25-14-20(26)7-6-16-10-18(23)13-19(24)11-16/h10-13,15,20,25-26H,2-9,14H2,1H3
InChIKeyWXHIYDYTIQFBRR-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.33
Rot. Bonds8

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

4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 59599296) has the molecular formula C22H29F2NOS and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
PubChem CID59599296
Molecular FormulaC22H29F2NOS
Molecular Weight393.54 g/mol
Exact Mass393.19
IUPAC Name4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1
InChIInChI=1S/C22H29F2NOS/c1-2-21-12-17(15-27-21)22(8-4-3-5-9-22)25-14-20(26)7-6-16-10-18(23)13-19(24)11-16/h10-13,15,20,25-26H,2-9,14H2,1H3
InChIKeyWXHIYDYTIQFBRR-UHFFFAOYSA-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 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-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

Related Compounds

(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332672
tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58591395
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083258
4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083195
(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332635
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
CID 143083162
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59599249
1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143107988
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene
CID 143107955

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol (CID 59599296) is 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol is CCc1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)cs1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is WXHIYDYTIQFBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NOS/c1-2-21-12-17(15-27-21)22(8-4-3-5-9-22)25-14-20(26)7-6-16-10-18(23)13-19(24)11-16/h10-13,15,20,25-26H,2-9,14H2,1H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol?
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-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 4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 59599296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).