3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

C27H32ClF3N4O5 — CID 58576806

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32ClF3N4O5/c1-2-39-25-18-21(4-6-24(25)35(37)38)40-20-7-11-34(12-8-20)26(36)9-10-32-13-15-33(16-14-32)19-3-5-23(28)22(17-19)27(29,30)31/h3-6,17-18,20H,2,7-16H2,1H3
InChIKeyQFJCEKCBAOWBCS-UHFFFAOYSA-N
MW585.02 g/mol
LogP5.25
Rot. Bonds9

About 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58576806) has the molecular formula C27H32ClF3N4O5 and a molecular weight of 585.02 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
PubChem CID58576806
Molecular FormulaC27H32ClF3N4O5
Molecular Weight585.02 g/mol
Exact Mass584.20
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32ClF3N4O5/c1-2-39-25-18-21(4-6-24(25)35(37)38)40-20-7-11-34(12-8-20)26(36)9-10-32-13-15-33(16-14-32)19-3-5-23(28)22(17-19)27(29,30)31/h3-6,17-18,20H,2,7-16H2,1H3
InChIKeyQFJCEKCBAOWBCS-UHFFFAOYSA-N
XLogP5.25
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 55.25
H-Bond Donors ≤ 50
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-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 58576806) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)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-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is CCOc1cc(OC2CCN(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-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is QFJCEKCBAOWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O5/c1-2-39-25-18-21(4-6-24(25)35(37)38)40-20-7-11-34(12-8-20)26(36)9-10-32-13-15-33(16-14-32)19-3-5-23(28)22(17-19)27(29,30)31/h3-6,17-18,20H,2,7-16H2,1H3.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 585.02 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 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-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).