(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol

C21H27BrFNOS — CID 143083162

IUPAC(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
SMILESCc1cc(F)cc(CC[C@H](O)CNC2(c3ccc(Br)s3)CCCCC2)c1
InChIInChI=1S/C21H27BrFNOS/c1-15-11-16(13-17(23)12-15)5-6-18(25)14-24-21(9-3-2-4-10-21)19-7-8-20(22)26-19/h7-8,11-13,18,24-25H,2-6,9-10,14H2,1H3/t18-/m0/s1
InChIKeyUMLHFIHNFIRIQW-SFHVURJKSA-N
MW440.42 g/mol
LogP5.70
Rot. Bonds7

About (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol

(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol (PubChem CID 143083162) has the molecular formula C21H27BrFNOS and a molecular weight of 440.42 g/mol. Its IUPAC name is (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
PubChem CID143083162
Molecular FormulaC21H27BrFNOS
Molecular Weight440.42 g/mol
Exact Mass439.10
IUPAC Name(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
SMILESCc1cc(F)cc(CC[C@H](O)CNC2(c3ccc(Br)s3)CCCCC2)c1
InChIInChI=1S/C21H27BrFNOS/c1-15-11-16(13-17(23)12-15)5-6-18(25)14-24-21(9-3-2-4-10-21)19-7-8-20(22)26-19/h7-8,11-13,18,24-25H,2-6,9-10,14H2,1H3/t18-/m0/s1
InChIKeyUMLHFIHNFIRIQW-SFHVURJKSA-N
XLogP5.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol with MolForge

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Related Compounds

(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
(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332672
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59599249
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 58591515
1-[[1-(3-bromophenyl)cyclohexyl]amino]-3-(3-fluoro-5-methylphenyl)sulfonylpropan-2-ol
CID 143107466
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The IUPAC name of (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol (CID 143083162) is (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The canonical SMILES for (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol is Cc1cc(F)cc(CC[C@H](O)CNC2(c3ccc(Br)s3)CCCCC2)c1.
What is the InChIKey of (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The InChIKey is UMLHFIHNFIRIQW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27BrFNOS/c1-15-11-16(13-17(23)12-15)5-6-18(25)14-24-21(9-3-2-4-10-21)19-7-8-20(22)26-19/h7-8,11-13,18,24-25H,2-6,9-10,14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol has a molecular weight of 440.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol is sourced from PubChem (CID 143083162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).