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

C30H37F6N3O3 — CID 87947158

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOCC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1
InChIInChI=1S/C30H37F6N3O3/c1-20-4-5-22(12-21(20)2)13-26-17-37(6-7-38-10-11-42-27(18-38)19-41-3)8-9-39(26)28(40)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36/h4-5,12,14-16,26-27H,6-11,13,17-19H2,1-3H3/t26-,27?/m1/s1
InChIKeyHDFDCFDRKONVQF-AVJYQCBHSA-N
MW601.63 g/mol
LogP5.06
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 87947158) has the molecular formula C30H37F6N3O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
PubChem CID87947158
Molecular FormulaC30H37F6N3O3
Molecular Weight601.63 g/mol
Exact Mass601.27
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOCC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1
InChIInChI=1S/C30H37F6N3O3/c1-20-4-5-22(12-21(20)2)13-26-17-37(6-7-38-10-11-42-27(18-38)19-41-3)8-9-39(26)28(40)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36/h4-5,12,14-16,26-27H,6-11,13,17-19H2,1-3H3/t26-,27?/m1/s1
InChIKeyHDFDCFDRKONVQF-AVJYQCBHSA-N
XLogP5.06
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (CID 87947158) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is COCC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is HDFDCFDRKONVQF-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H37F6N3O3/c1-20-4-5-22(12-21(20)2)13-26-17-37(6-7-38-10-11-42-27(18-38)19-41-3)8-9-39(26)28(40)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36/h4-5,12,14-16,26-27H,6-11,13,17-19H2,1-3H3/t26-,27?/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 601.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-[2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87947158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).