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

C20H24Br2F2N2OS — CID 58591515

IUPAC(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C20H24Br2F2N2OS/c21-18-10-15(19(22)28-18)20(4-2-1-3-5-20)26-11-17(27)16(25)8-12-6-13(23)9-14(24)7-12/h6-7,9-10,16-17,26-27H,1-5,8,11,25H2/t16-,17+/m0/s1
InChIKeyOXAKVDSQCDHWQZ-DLBZAZTESA-N
MW538.30 g/mol
LogP5.23
Rot. Bonds7

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

(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 58591515) has the molecular formula C20H24Br2F2N2OS and a molecular weight of 538.30 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID58591515
Molecular FormulaC20H24Br2F2N2OS
Molecular Weight538.30 g/mol
Exact Mass535.99
IUPAC Name(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C20H24Br2F2N2OS/c21-18-10-15(19(22)28-18)20(4-2-1-3-5-20)26-11-17(27)16(25)8-12-6-13(23)9-14(24)7-12/h6-7,9-10,16-17,26-27H,1-5,8,11,25H2/t16-,17+/m0/s1
InChIKeyOXAKVDSQCDHWQZ-DLBZAZTESA-N
XLogP5.23
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.30
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 58591522
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 158024965
(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
CID 143083162
tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58591395
1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethanamine
CID 107969352
N-[4-[[1-(3-tert-butyl-5-chlorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591413
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
(2R,3S)-3-amino-1-[(1-ethylcyclohexyl)amino]-4-phenylbutan-2-ol;dihydrochloride
CID 69361540
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
CID 59599216

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 58591515) is (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)sc2Br)CCCCC1.
What is the InChIKey of (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is OXAKVDSQCDHWQZ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24Br2F2N2OS/c21-18-10-15(19(22)28-18)20(4-2-1-3-5-20)26-11-17(27)16(25)8-12-6-13(23)9-14(24)7-12/h6-7,9-10,16-17,26-27H,1-5,8,11,25H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
(2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 538.30 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[[1-(2,5-dibromothiophen-3-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 58591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).