1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C27H32F3N3O5 — CID 70644891

IUPAC1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(OC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32F3N3O5/c1-37-25-18-23(6-7-24(25)33(35)36)38-22-10-16-32(17-11-22)26(34)12-15-31-13-8-20(9-14-31)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3
InChIKeyIFDFUIFGAANFST-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.26
Rot. Bonds8

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

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 70644891) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID70644891
Molecular FormulaC27H32F3N3O5
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC Name1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(OC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32F3N3O5/c1-37-25-18-23(6-7-24(25)33(35)36)38-22-10-16-32(17-11-22)26(34)12-15-31-13-8-20(9-14-31)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3
InChIKeyIFDFUIFGAANFST-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 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 70644891) is 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is IFDFUIFGAANFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-37-25-18-23(6-7-24(25)33(35)36)38-22-10-16-32(17-11-22)26(34)12-15-31-13-8-20(9-14-31)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22H,8-17H2,1H3.
What are the key properties of 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]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 1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).