3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

C27H32F3N3O5 — CID 58576737

IUPAC3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H32F3N3O5/c1-37-21-4-2-19(3-5-21)20-8-13-31(14-9-20)15-12-26(34)32-16-10-22(11-17-32)38-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3
InChIKeyBOOJQRDPQKVZSE-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.26
Rot. Bonds8

About 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576737) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID58576737
Molecular FormulaC27H32F3N3O5
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H32F3N3O5/c1-37-21-4-2-19(3-5-21)20-8-13-31(14-9-20)15-12-26(34)32-16-10-22(11-17-32)38-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3
InChIKeyBOOJQRDPQKVZSE-UHFFFAOYSA-N
XLogP5.26
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
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 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (CID 58576737) is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is COc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is BOOJQRDPQKVZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-37-21-4-2-19(3-5-21)20-8-13-31(14-9-20)15-12-26(34)32-16-10-22(11-17-32)38-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 535.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).