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

C30H34F6N4O3 — CID 87947286

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H34F6N4O3/c1-42-18-25-19-43-11-10-39(25)8-6-38-7-9-40(24(17-38)14-21-16-37-27-5-3-2-4-26(21)27)28(41)20-12-22(29(31,32)33)15-23(13-20)30(34,35)36/h2-5,12-13,15-16,24-25,37H,6-11,14,17-19H2,1H3/t24-,25+/m1/s1
InChIKeyFMUHWLATUGMFGN-RPBOFIJWSA-N
MW612.62 g/mol
LogP4.92
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 87947286) has the molecular formula C30H34F6N4O3 and a molecular weight of 612.62 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
PubChem CID87947286
Molecular FormulaC30H34F6N4O3
Molecular Weight612.62 g/mol
Exact Mass612.25
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H34F6N4O3/c1-42-18-25-19-43-11-10-39(25)8-6-38-7-9-40(24(17-38)14-21-16-37-27-5-3-2-4-26(21)27)28(41)20-12-22(29(31,32)33)15-23(13-20)30(34,35)36/h2-5,12-13,15-16,24-25,37H,6-11,14,17-19H2,1H3/t24-,25+/m1/s1
InChIKeyFMUHWLATUGMFGN-RPBOFIJWSA-N
XLogP4.92
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (CID 87947286) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is COC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is FMUHWLATUGMFGN-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H34F6N4O3/c1-42-18-25-19-43-11-10-39(25)8-6-38-7-9-40(24(17-38)14-21-16-37-27-5-3-2-4-26(21)27)28(41)20-12-22(29(31,32)33)15-23(13-20)30(34,35)36/h2-5,12-13,15-16,24-25,37H,6-11,14,17-19H2,1H3/t24-,25+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 612.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87947286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).