N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide

C25H29FN4O2 — CID 44761708

IUPACN-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H29FN4O2/c26-20-7-5-6-19(18-20)11-13-28-24(31)21-8-1-2-9-22(21)25(32)30-16-14-29(15-17-30)23-10-3-4-12-27-23/h1-7,10,12,18,21-22H,8-9,11,13-17H2,(H,28,31)
InChIKeyKYWKIRLEBRDLAI-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide

N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide (PubChem CID 44761708) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide
PubChem CID44761708
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H29FN4O2/c26-20-7-5-6-19(18-20)11-13-28-24(31)21-8-1-2-9-22(21)25(32)30-16-14-29(15-17-30)23-10-3-4-12-27-23/h1-7,10,12,18,21-22H,8-9,11,13-17H2,(H,28,31)
InChIKeyKYWKIRLEBRDLAI-UHFFFAOYSA-N
XLogP2.81
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide (CID 44761708) is N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide is O=C(NCCc1cccc(F)c1)C1CC=CCC1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is KYWKIRLEBRDLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c26-20-7-5-6-19(18-20)11-13-28-24(31)21-8-1-2-9-22(21)25(32)30-16-14-29(15-17-30)23-10-3-4-12-27-23/h1-7,10,12,18,21-22H,8-9,11,13-17H2,(H,28,31).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 44761708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).