3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one

C29H37ClF3N5O4 — CID 58576086

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37ClF3N5O4/c1-20(2)19-42-27-17-22(3-6-26(27)38(40)41)34-21-7-11-37(12-8-21)28(39)9-10-35-13-15-36(16-14-35)23-4-5-25(30)24(18-23)29(31,32)33/h3-6,17-18,20-21,34H,7-16,19H2,1-2H3
InChIKeyVGOHALLKGUFSBV-UHFFFAOYSA-N
MW612.09 g/mol
LogP5.92
Rot. Bonds10

About 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (PubChem CID 58576086) has the molecular formula C29H37ClF3N5O4 and a molecular weight of 612.09 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
PubChem CID58576086
Molecular FormulaC29H37ClF3N5O4
Molecular Weight612.09 g/mol
Exact Mass611.25
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37ClF3N5O4/c1-20(2)19-42-27-17-22(3-6-26(27)38(40)41)34-21-7-11-37(12-8-21)28(39)9-10-35-13-15-36(16-14-35)23-4-5-25(30)24(18-23)29(31,32)33/h3-6,17-18,20-21,34H,7-16,19H2,1-2H3
InChIKeyVGOHALLKGUFSBV-UHFFFAOYSA-N
XLogP5.92
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (CID 58576086) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The InChIKey is VGOHALLKGUFSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF3N5O4/c1-20(2)19-42-27-17-22(3-6-26(27)38(40)41)34-21-7-11-37(12-8-21)28(39)9-10-35-13-15-36(16-14-35)23-4-5-25(30)24(18-23)29(31,32)33/h3-6,17-18,20-21,34H,7-16,19H2,1-2H3.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one has a molecular weight of 612.09 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).