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

C26H28F5N3O4 — CID 58576236

IUPAC3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(F)c(F)c2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F5N3O4/c27-22-3-1-18(15-23(22)28)17-5-10-32(11-6-17)12-9-25(35)33-13-7-19(8-14-33)38-20-2-4-24(34(36)37)21(16-20)26(29,30)31/h1-4,15-17,19H,5-14H2
InChIKeyZRGNRLXWHMMPRH-UHFFFAOYSA-N
MW541.52 g/mol
LogP5.53
Rot. Bonds7

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

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576236) has the molecular formula C26H28F5N3O4 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID58576236
Molecular FormulaC26H28F5N3O4
Molecular Weight541.52 g/mol
Exact Mass541.20
IUPAC Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(F)c(F)c2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F5N3O4/c27-22-3-1-18(15-23(22)28)17-5-10-32(11-6-17)12-9-25(35)33-13-7-19(8-14-33)38-20-2-4-24(34(36)37)21(16-20)26(29,30)31/h1-4,15-17,19H,5-14H2
InChIKeyZRGNRLXWHMMPRH-UHFFFAOYSA-N
XLogP5.53
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (CID 58576236) is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is O=C(CCN1CCC(c2ccc(F)c(F)c2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is ZRGNRLXWHMMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N3O4/c27-22-3-1-18(15-23(22)28)17-5-10-32(11-6-17)12-9-25(35)33-13-7-19(8-14-33)38-20-2-4-24(34(36)37)21(16-20)26(29,30)31/h1-4,15-17,19H,5-14H2.
What are the key properties of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 541.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).