[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone

C25H23F3N4O4 — CID 139424912

IUPAC[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)[C@H](C)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O4/c1-16-15-30(11-12-31(16)20-8-10-23(29-14-20)32(34)35)24(33)18-5-9-21(22(13-18)36-2)17-3-6-19(7-4-17)25(26,27)28/h3-10,13-14,16H,11-12,15H2,1-2H3/t16-/m1/s1
InChIKeyUEUBPTKKPMMCCR-MRXNPFEDSA-N
MW500.48 g/mol
LogP5.04
Rot. Bonds5

About [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone

[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 139424912) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone
PubChem CID139424912
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)[C@H](C)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O4/c1-16-15-30(11-12-31(16)20-8-10-23(29-14-20)32(34)35)24(33)18-5-9-21(22(13-18)36-2)17-3-6-19(7-4-17)25(26,27)28/h3-10,13-14,16H,11-12,15H2,1-2H3/t16-/m1/s1
InChIKeyUEUBPTKKPMMCCR-MRXNPFEDSA-N
XLogP5.04
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.04
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-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone (CID 139424912) is [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)[C@H](C)C2)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is UEUBPTKKPMMCCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-16-15-30(11-12-31(16)20-8-10-23(29-14-20)32(34)35)24(33)18-5-9-21(22(13-18)36-2)17-3-6-19(7-4-17)25(26,27)28/h3-10,13-14,16H,11-12,15H2,1-2H3/t16-/m1/s1.
What are the key properties of [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone?
[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 500.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).