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

C23H31F2NOS — CID 143083258

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCC(C)c1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C23H31F2NOS/c1-16(2)21-8-9-22(28-21)23(10-4-3-5-11-23)26-15-20(27)7-6-17-12-18(24)14-19(25)13-17/h8-9,12-14,16,20,26-27H,3-7,10-11,15H2,1-2H3/t20-/m0/s1
InChIKeyIFANYDJVIXDTQL-FQEVSTJZSA-N
MW407.57 g/mol
LogP5.89
Rot. Bonds8

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

(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 143083258) has the molecular formula C23H31F2NOS and a molecular weight of 407.57 g/mol. Its IUPAC name is (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
PubChem CID143083258
Molecular FormulaC23H31F2NOS
Molecular Weight407.57 g/mol
Exact Mass407.21
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESCC(C)c1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C23H31F2NOS/c1-16(2)21-8-9-22(28-21)23(10-4-3-5-11-23)26-15-20(27)7-6-17-12-18(24)14-19(25)13-17/h8-9,12-14,16,20,26-27H,3-7,10-11,15H2,1-2H3/t20-/m0/s1
InChIKeyIFANYDJVIXDTQL-FQEVSTJZSA-N
XLogP5.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 55.89
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-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (CID 143083258) is (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is CC(C)c1ccc(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-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is IFANYDJVIXDTQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31F2NOS/c1-16(2)21-8-9-22(28-21)23(10-4-3-5-11-23)26-15-20(27)7-6-17-12-18(24)14-19(25)13-17/h8-9,12-14,16,20,26-27H,3-7,10-11,15H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol has a molecular weight of 407.57 g/mol, XLogP of 5.89, 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-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 143083258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).