[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C55H72F6N6O4 — CID 158912222

IUPAC[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN(C)C)ccc([C@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H36F3N3O2.C27H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31;1-19-20(2)25(35-18-6-13-31(4)5)12-11-24(19)21(3)32-14-16-33(17-15-32)26(34)22-7-9-23(10-8-22)27(28,29)30/h7-12,20,23-24H,6,13-17H2,1-5H3;7-12,21H,6,13-18H2,1-5H3/t20-,23-,24-;21-/m00/s1
InChIKeyJGUGXPDCZKPTMD-WOVBUDNDSA-N
MW995.21 g/mol
LogP10.48
Rot. Bonds16

About [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 158912222) has the molecular formula C55H72F6N6O4 and a molecular weight of 995.21 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID158912222
Molecular FormulaC55H72F6N6O4
Molecular Weight995.21 g/mol
Exact Mass994.55
IUPAC Name[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN(C)C)ccc([C@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H36F3N3O2.C27H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31;1-19-20(2)25(35-18-6-13-31(4)5)12-11-24(19)21(3)32-14-16-33(17-15-32)26(34)22-7-9-23(10-8-22)27(28,29)30/h7-12,20,23-24H,6,13-17H2,1-5H3;7-12,21H,6,13-18H2,1-5H3/t20-,23-,24-;21-/m00/s1
InChIKeyJGUGXPDCZKPTMD-WOVBUDNDSA-N
XLogP10.48
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.21
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone 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

4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
CID 44528828
N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532950
[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46087653
8-(4-{[4-(2-Methoxyphenyl)piperidin-1-YL]methyl}benzoyl)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 46087654
(4-Trifluoromethyl-phenyl)-{4-[1-(4-Methoxy2,3-Dimethyl-phenyl)-ethyl]-piperazin-1-yl}-methanone
CID 10136921
[(1S,4S)-5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 10203094
[6-[[4-(Trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 10210121
[4-[1-(4-Methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 10274559
[6-[(2-Fluorophenyl)methoxy]naphthalen-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 10301707
[4-[1-[4-[2-[1-(Dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11504748
[4-[[4-(3-Aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11510678
[4-[1-[4-[2-(1-Methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11533734

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 158912222) is [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCN(C)C)ccc([C@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.Cc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JGUGXPDCZKPTMD-WOVBUDNDSA-N. The full InChI is InChI=1S/C28H36F3N3O2.C27H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31;1-19-20(2)25(35-18-6-13-31(4)5)12-11-24(19)21(3)32-14-16-33(17-15-32)26(34)22-7-9-23(10-8-22)27(28,29)30/h7-12,20,23-24H,6,13-17H2,1-5H3;7-12,21H,6,13-18H2,1-5H3/t20-,23-,24-;21-/m00/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 995.21 g/mol, XLogP of 10.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[4-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 158912222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).