[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone

C30H27F6N3O2 — CID 57089779

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@H](CO)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H27F6N3O2/c31-29(32,33)22-12-20(13-23(15-22)30(34,35)36)28(41)39-11-10-38(27(18-40)19-6-2-1-3-7-19)17-24(39)14-21-16-37-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,27,37,40H,10-11,14,17-18H2/t24-,27-/m1/s1
InChIKeyLDCCFYTZKNQPOX-SHQCIBLASA-N
MW575.55 g/mol
LogP6.31
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 57089779) has the molecular formula C30H27F6N3O2 and a molecular weight of 575.55 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID57089779
Molecular FormulaC30H27F6N3O2
Molecular Weight575.55 g/mol
Exact Mass575.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@H](CO)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H27F6N3O2/c31-29(32,33)22-12-20(13-23(15-22)30(34,35)36)28(41)39-11-10-38(27(18-40)19-6-2-1-3-7-19)17-24(39)14-21-16-37-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,27,37,40H,10-11,14,17-18H2/t24-,27-/m1/s1
InChIKeyLDCCFYTZKNQPOX-SHQCIBLASA-N
XLogP6.31
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone (CID 57089779) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@H](CO)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is LDCCFYTZKNQPOX-SHQCIBLASA-N. The full InChI is InChI=1S/C30H27F6N3O2/c31-29(32,33)22-12-20(13-23(15-22)30(34,35)36)28(41)39-11-10-38(27(18-40)19-6-2-1-3-7-19)17-24(39)14-21-16-37-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,27,37,40H,10-11,14,17-18H2/t24-,27-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 575.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(1S)-2-hydroxy-1-phenylethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 57089779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).