[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C30H34F9N3O4 — CID 57021652

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C(F)(F)F)c(OC)c3)C2)CCO1
InChIInChI=1S/C30H34F9N3O4/c1-44-18-24-17-41(9-10-46-24)6-5-40-7-8-42(23(16-40)11-19-3-4-25(30(37,38)39)26(12-19)45-2)27(43)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-4,12-15,23-24H,5-11,16-18H2,1-2H3/t23?,24-/m0/s1
InChIKeyBWGUYFLSYDGBGN-CGAIIQECSA-N
MW671.60 g/mol
LogP5.47
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 57021652) has the molecular formula C30H34F9N3O4 and a molecular weight of 671.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID57021652
Molecular FormulaC30H34F9N3O4
Molecular Weight671.60 g/mol
Exact Mass671.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C(F)(F)F)c(OC)c3)C2)CCO1
InChIInChI=1S/C30H34F9N3O4/c1-44-18-24-17-41(9-10-46-24)6-5-40-7-8-42(23(16-40)11-19-3-4-25(30(37,38)39)26(12-19)45-2)27(43)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-4,12-15,23-24H,5-11,16-18H2,1-2H3/t23?,24-/m0/s1
InChIKeyBWGUYFLSYDGBGN-CGAIIQECSA-N
XLogP5.47
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 57021652) is [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C(F)(F)F)c(OC)c3)C2)CCO1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is BWGUYFLSYDGBGN-CGAIIQECSA-N. The full InChI is InChI=1S/C30H34F9N3O4/c1-44-18-24-17-41(9-10-46-24)6-5-40-7-8-42(23(16-40)11-19-3-4-25(30(37,38)39)26(12-19)45-2)27(43)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-4,12-15,23-24H,5-11,16-18H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 671.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57021652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).