1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C28H32F6N4O4 — CID 58118244

IUPAC1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H32F6N4O4/c1-17-15-37(18(2)14-36(17)22-8-3-19(4-9-22)27(29,30)31)26(39)16-42-23-10-5-20(6-11-23)35-21-7-12-25(38(40)41)24(13-21)28(32,33)34/h3-4,7-9,12-13,17-18,20,23,35H,5-6,10-11,14-16H2,1-2H3/t17-,18+,20?,23?/m0/s1
InChIKeyULDSXKWFCKMOMJ-PMVDLQKHSA-N
MW602.58 g/mol
LogP6.50
Rot. Bonds7

About 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118244) has the molecular formula C28H32F6N4O4 and a molecular weight of 602.58 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118244
Molecular FormulaC28H32F6N4O4
Molecular Weight602.58 g/mol
Exact Mass602.23
IUPAC Name1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H32F6N4O4/c1-17-15-37(18(2)14-36(17)22-8-3-19(4-9-22)27(29,30)31)26(39)16-42-23-10-5-20(6-11-23)35-21-7-12-25(38(40)41)24(13-21)28(32,33)34/h3-4,7-9,12-13,17-18,20,23,35H,5-6,10-11,14-16H2,1-2H3/t17-,18+,20?,23?/m0/s1
InChIKeyULDSXKWFCKMOMJ-PMVDLQKHSA-N
XLogP6.50
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118244) is 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is ULDSXKWFCKMOMJ-PMVDLQKHSA-N. The full InChI is InChI=1S/C28H32F6N4O4/c1-17-15-37(18(2)14-36(17)22-8-3-19(4-9-22)27(29,30)31)26(39)16-42-23-10-5-20(6-11-23)35-21-7-12-25(38(40)41)24(13-21)28(32,33)34/h3-4,7-9,12-13,17-18,20,23,35H,5-6,10-11,14-16H2,1-2H3/t17-,18+,20?,23?/m0/s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 602.58 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).