[4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C27H36F3N3O2 — CID 11620150

IUPAC[4-[(1R)-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
InChIInChI=1S/C27H36F3N3O2/c1-19-20(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/h7-12,21H,6,13-18H2,1-5H3/t21-/m1/s1
InChIKeyDHHVDYHDCVOZEX-OAQYLSRUSA-N
MW491.60 g/mol
LogP5.17
Rot. Bonds8

About [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11620150) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11620150
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name[4-[(1R)-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
InChIInChI=1S/C27H36F3N3O2/c1-19-20(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/h7-12,21H,6,13-18H2,1-5H3/t21-/m1/s1
InChIKeyDHHVDYHDCVOZEX-OAQYLSRUSA-N
XLogP5.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11620150) is [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(1R)-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.
What is the InChIKey of [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DHHVDYHDCVOZEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36F3N3O2/c1-19-20(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/h7-12,21H,6,13-18H2,1-5H3/t21-/m1/s1.
What are the key properties of [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 491.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11620150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).