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

C23H29F2NOS — CID 70332382

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESC=C(C)c1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C23H29F2NOS/c1-16(2)18-12-22(28-15-18)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15,21,26-27H,1,3-9,14H2,2H3/t21-/m0/s1
InChIKeyJPKFJYCKGIHJCF-NRFANRHFSA-N
MW405.55 g/mol
LogP5.80
Rot. Bonds8

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

(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (PubChem CID 70332382) has the molecular formula C23H29F2NOS and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
PubChem CID70332382
Molecular FormulaC23H29F2NOS
Molecular Weight405.55 g/mol
Exact Mass405.19
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
SMILESC=C(C)c1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C23H29F2NOS/c1-16(2)18-12-22(28-15-18)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15,21,26-27H,1,3-9,14H2,2H3/t21-/m0/s1
InChIKeyJPKFJYCKGIHJCF-NRFANRHFSA-N
XLogP5.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.80
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-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol (CID 70332382) is (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is C=C(C)c1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
The InChIKey is JPKFJYCKGIHJCF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29F2NOS/c1-16(2)18-12-22(28-15-18)23(8-4-3-5-9-23)26-14-21(27)7-6-17-10-19(24)13-20(25)11-17/h10-13,15,21,26-27H,1,3-9,14H2,2H3/t21-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol has a molecular weight of 405.55 g/mol, XLogP of 5.80, 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-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 70332382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).