(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H29F3N2O4S2 — CID 66583091

IUPAC(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C23H29F3N2O4S2/c1-22(29,23(24,25)26)18-4-6-19(7-5-18)28-11-10-27(34(30,31)21-3-2-14-33-21)16-20(28)15-17-8-12-32-13-9-17/h2-7,14,17,20,29H,8-13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyXYVKOMVNXJFBFF-UNMCSNQZSA-N
MW518.62 g/mol
LogP4.21
Rot. Bonds6

About (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66583091) has the molecular formula C23H29F3N2O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66583091
Molecular FormulaC23H29F3N2O4S2
Molecular Weight518.62 g/mol
Exact Mass518.15
IUPAC Name(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C23H29F3N2O4S2/c1-22(29,23(24,25)26)18-4-6-19(7-5-18)28-11-10-27(34(30,31)21-3-2-14-33-21)16-20(28)15-17-8-12-32-13-9-17/h2-7,14,17,20,29H,8-13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyXYVKOMVNXJFBFF-UNMCSNQZSA-N
XLogP4.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66583091) is (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is XYVKOMVNXJFBFF-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H29F3N2O4S2/c1-22(29,23(24,25)26)18-4-6-19(7-5-18)28-11-10-27(34(30,31)21-3-2-14-33-21)16-20(28)15-17-8-12-32-13-9-17/h2-7,14,17,20,29H,8-13,15-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 518.62 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66583091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).