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

C22H29F2NOS — CID 143107805

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C22H29F2NOS/c1-2-20-8-9-21(27-20)22(10-4-3-5-11-22)25-15-19(26)7-6-16-12-17(23)14-18(24)13-16/h8-9,12-14,19,25-26H,2-7,10-11,15H2,1H3/t19-/m0/s1
InChIKeyFZKMDTNUCMKOPD-IBGZPJMESA-N
MW393.54 g/mol
LogP5.33
Rot. Bonds8

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

(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 143107805) 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-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
PubChem CID143107805
Molecular FormulaC22H29F2NOS
Molecular Weight393.54 g/mol
Exact Mass393.19
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCCc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C22H29F2NOS/c1-2-20-8-9-21(27-20)22(10-4-3-5-11-22)25-15-19(26)7-6-16-12-17(23)14-18(24)13-16/h8-9,12-14,19,25-26H,2-7,10-11,15H2,1H3/t19-/m0/s1
InChIKeyFZKMDTNUCMKOPD-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (CID 143107805) is (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is CCc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is FZKMDTNUCMKOPD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29F2NOS/c1-2-20-8-9-21(27-20)22(10-4-3-5-11-22)25-15-19(26)7-6-16-12-17(23)14-18(24)13-16/h8-9,12-14,19,25-26H,2-7,10-11,15H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-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-(5-ethylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 143107805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).