1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one

C25H31FN4O4 — CID 87668224

IUPAC1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)C3C=CC=CC3(N3CCCCC3)[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C25H31FN4O4/c1-2-23(31)19-9-10-22(21(26)18-19)27-14-16-28(17-15-27)24(32)20-8-4-5-11-25(20,30(33)34)29-12-6-3-7-13-29/h4-5,8-11,18,20H,2-3,6-7,12-17H2,1H3
InChIKeyCXNKVAVPWLBRLP-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one

1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one (PubChem CID 87668224) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one
PubChem CID87668224
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)C3C=CC=CC3(N3CCCCC3)[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C25H31FN4O4/c1-2-23(31)19-9-10-22(21(26)18-19)27-14-16-28(17-15-27)24(32)20-8-4-5-11-25(20,30(33)34)29-12-6-3-7-13-29/h4-5,8-11,18,20H,2-3,6-7,12-17H2,1H3
InChIKeyCXNKVAVPWLBRLP-UHFFFAOYSA-N
XLogP3.27
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.27
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-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one (CID 87668224) is 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccc(N2CCN(C(=O)C3C=CC=CC3(N3CCCCC3)[N+](=O)[O-])CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is CXNKVAVPWLBRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-2-23(31)19-9-10-22(21(26)18-19)27-14-16-28(17-15-27)24(32)20-8-4-5-11-25(20,30(33)34)29-12-6-3-7-13-29/h4-5,8-11,18,20H,2-3,6-7,12-17H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one?
1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 470.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 87668224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).