(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol

C26H27F3N2O3S — CID 58760119

IUPAC(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
SMILESC[C@@H]1C[C@](O)(c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C26H27F3N2O3S/c1-16-13-25(33,24-12-19-20(26(27,28)29)4-2-7-23(19)35-24)9-11-31(16)14-17(32)15-34-22-6-3-5-21-18(22)8-10-30-21/h2-8,10,12,16-17,30,32-33H,9,11,13-15H2,1H3/t16-,17+,25+/m1/s1
InChIKeyWIZZPWKSNVBGMI-YPBQGGFRSA-N
MW504.57 g/mol
LogP5.51
Rot. Bonds6

About (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol

(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol (PubChem CID 58760119) has the molecular formula C26H27F3N2O3S and a molecular weight of 504.57 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
PubChem CID58760119
Molecular FormulaC26H27F3N2O3S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC Name(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol
SMILESC[C@@H]1C[C@](O)(c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C26H27F3N2O3S/c1-16-13-25(33,24-12-19-20(26(27,28)29)4-2-7-23(19)35-24)9-11-31(16)14-17(32)15-34-22-6-3-5-21-18(22)8-10-30-21/h2-8,10,12,16-17,30,32-33H,9,11,13-15H2,1H3/t16-,17+,25+/m1/s1
InChIKeyWIZZPWKSNVBGMI-YPBQGGFRSA-N
XLogP5.51
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol (CID 58760119) is (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol is C[C@@H]1C[C@](O)(c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol?
The InChIKey is WIZZPWKSNVBGMI-YPBQGGFRSA-N. The full InChI is InChI=1S/C26H27F3N2O3S/c1-16-13-25(33,24-12-19-20(26(27,28)29)4-2-7-23(19)35-24)9-11-31(16)14-17(32)15-34-22-6-3-5-21-18(22)8-10-30-21/h2-8,10,12,16-17,30,32-33H,9,11,13-15H2,1H3/t16-,17+,25+/m1/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol?
(2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol has a molecular weight of 504.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-2-methyl-4-[4-(trifluoromethyl)-1-benzothiophen-2-yl]piperidin-4-ol is sourced from PubChem (CID 58760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).