[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone

C23H25F2N3O4 — CID 133480607

IUPAC[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(N2CCC(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4/c24-19-3-1-17(14-20(19)25)13-16-5-7-26(8-6-16)21-4-2-18(15-22(21)28(30)31)23(29)27-9-11-32-12-10-27/h1-4,14-16H,5-13H2
InChIKeyGICNKDDKELYWBU-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.80
Rot. Bonds5

About [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133480607) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133480607
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(N2CCC(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4/c24-19-3-1-17(14-20(19)25)13-16-5-7-26(8-6-16)21-4-2-18(15-22(21)28(30)31)23(29)27-9-11-32-12-10-27/h1-4,14-16H,5-13H2
InChIKeyGICNKDDKELYWBU-UHFFFAOYSA-N
XLogP3.80
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.80
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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Related Compounds

[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133341758
[4-[4-(4-fluorophenoxy)piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133345844
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 16606399
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
CID 15997347
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133480607) is [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1ccc(N2CCC(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is GICNKDDKELYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c24-19-3-1-17(14-20(19)25)13-16-5-7-26(8-6-16)21-4-2-18(15-22(21)28(30)31)23(29)27-9-11-32-12-10-27/h1-4,14-16H,5-13H2.
What are the key properties of [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 445.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).