1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone

C27H30F6N4O4 — CID 58118016

IUPAC1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H30F6N4O4/c1-17-14-19(4-9-24(17)37(39)40)34-18-2-6-21(7-3-18)41-16-25(38)36-12-10-35(11-13-36)20-5-8-22(26(28,29)30)23(15-20)27(31,32)33/h4-5,8-9,14-15,18,21,34H,2-3,6-7,10-13,16H2,1H3
InChIKeyKVPACYCGESVDES-UHFFFAOYSA-N
MW588.55 g/mol
LogP6.03
Rot. Bonds7

About 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone

1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (PubChem CID 58118016) has the molecular formula C27H30F6N4O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
PubChem CID58118016
Molecular FormulaC27H30F6N4O4
Molecular Weight588.55 g/mol
Exact Mass588.22
IUPAC Name1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H30F6N4O4/c1-17-14-19(4-9-24(17)37(39)40)34-18-2-6-21(7-3-18)41-16-25(38)36-12-10-35(11-13-36)20-5-8-22(26(28,29)30)23(15-20)27(31,32)33/h4-5,8-9,14-15,18,21,34H,2-3,6-7,10-13,16H2,1H3
InChIKeyKVPACYCGESVDES-UHFFFAOYSA-N
XLogP6.03
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 56.03
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-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone (CID 58118016) is 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
The InChIKey is KVPACYCGESVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O4/c1-17-14-19(4-9-24(17)37(39)40)34-18-2-6-21(7-3-18)41-16-25(38)36-12-10-35(11-13-36)20-5-8-22(26(28,29)30)23(15-20)27(31,32)33/h4-5,8-9,14-15,18,21,34H,2-3,6-7,10-13,16H2,1H3.
What are the key properties of 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone?
1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone has a molecular weight of 588.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone is sourced from PubChem (CID 58118016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).