3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C27H34F3N5O5 — CID 58576121

IUPAC3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H34F3N5O5/c1-39-24-6-4-21(18-25(24)40-2)33-15-13-32(14-16-33)10-9-26(36)34-11-7-19(8-12-34)31-20-3-5-23(35(37)38)22(17-20)27(28,29)30/h3-6,17-19,31H,7-16H2,1-2H3
InChIKeyDVVWBSQCUXIKRG-UHFFFAOYSA-N
MW565.59 g/mol
LogP4.25
Rot. Bonds9

About 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576121) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576121
Molecular FormulaC27H34F3N5O5
Molecular Weight565.59 g/mol
Exact Mass565.25
IUPAC Name3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H34F3N5O5/c1-39-24-6-4-21(18-25(24)40-2)33-15-13-32(14-16-33)10-9-26(36)34-11-7-19(8-12-34)31-20-3-5-23(35(37)38)22(17-20)27(28,29)30/h3-6,17-19,31H,7-16H2,1-2H3
InChIKeyDVVWBSQCUXIKRG-UHFFFAOYSA-N
XLogP4.25
TPSA100.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58576121) is 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is DVVWBSQCUXIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-39-24-6-4-21(18-25(24)40-2)33-15-13-32(14-16-33)10-9-26(36)34-11-7-19(8-12-34)31-20-3-5-23(35(37)38)22(17-20)27(28,29)30/h3-6,17-19,31H,7-16H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 565.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).