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

C31H40ClF6N3O3 — CID 87947248

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOCC1CN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1.Cl
InChIInChI=1S/C31H39F6N3O3.ClH/c1-21-5-6-23(13-22(21)2)14-27-18-38(7-4-8-39-11-12-43-28(19-39)20-42-3)9-10-40(27)29(41)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37;/h5-6,13,15-17,27-28H,4,7-12,14,18-20H2,1-3H3;1H/t27-,28?;/m1./s1
InChIKeySECIQNHBMKPHTI-RTJZFNRYSA-N
MW652.12 g/mol
LogP5.87
Rot. Bonds9

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 87947248) has the molecular formula C31H40ClF6N3O3 and a molecular weight of 652.12 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID87947248
Molecular FormulaC31H40ClF6N3O3
Molecular Weight652.12 g/mol
Exact Mass651.27
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOCC1CN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1.Cl
InChIInChI=1S/C31H39F6N3O3.ClH/c1-21-5-6-23(13-22(21)2)14-27-18-38(7-4-8-39-11-12-43-28(19-39)20-42-3)9-10-40(27)29(41)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37;/h5-6,13,15-17,27-28H,4,7-12,14,18-20H2,1-3H3;1H/t27-,28?;/m1./s1
InChIKeySECIQNHBMKPHTI-RTJZFNRYSA-N
XLogP5.87
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.12
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-Dimethyl-phenyl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 456375
[1-[1-(3,4-Dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 24819016
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-morpholino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442563
4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-N,2-dimethylbenzamide
CID 137658285
N-(2-morpholin-4-ylethyl)-4-pentyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 155528474
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
CID 57402249
(-)-(3,5-Bis-trifluoromethyl-phenyl)-[4-(4-methyl-piperazin-1-yl)-3-p-tolyl-piperidin-1-yl]-methanone
CID 10207856
[3,5-Bis(trifluoromethyl)phenyl]-[4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
CID 10278594
[3,5-Bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone
CID 10302876
(E)-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-cyclohexylprop-2-en-1-one
CID 44212675
N-(2-morpholino-2-(p-tolyl)ethyl)-3-(trifluoromethyl)benzamide
CID 16813198
2-[4-(2,5-dimethylbenzoyl)-2-morpholinyl]-N,N-dimethylethanamine
CID 45235539

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride (CID 87947248) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride is COCC1CN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CCO1.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is SECIQNHBMKPHTI-RTJZFNRYSA-N. The full InChI is InChI=1S/C31H39F6N3O3.ClH/c1-21-5-6-23(13-22(21)2)14-27-18-38(7-4-8-39-11-12-43-28(19-39)20-42-3)9-10-40(27)29(41)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37;/h5-6,13,15-17,27-28H,4,7-12,14,18-20H2,1-3H3;1H/t27-,28?;/m1./s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 652.12 g/mol, XLogP of 5.87, 9 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-[3-[2-(methoxymethyl)morpholin-4-yl]propyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 87947248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).