N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

C29H36F3N5O2S — CID 3283645

About N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 3283645) has the molecular formula C29H36F3N5O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• PubChem CID: 3283645
• Molecular Formula: C29H36F3N5O2S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• SMILES: O=C(NCCC1=CCCCC1)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
• InChI: InChI=1S/C29H36F3N5O2S/c30-29(31,32)23-7-4-8-24(19-23)35-15-17-36(18-16-35)27(38)25-20-40-26(34-25)22-10-13-37(14-11-22)28(39)33-12-9-21-5-2-1-3-6-21/h4-5,7-8,19-20,22H,1-3,6,9-18H2,(H,33,39)
• InChIKey: BXKHSDYDUJOERP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 3283645) is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is O=C(NCCC1=CCCCC1)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The InChIKey is BXKHSDYDUJOERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2S/c30-29(31,32)23-7-4-8-24(19-23)35-15-17-36(18-16-35)27(38)25-20-40-26(34-25)22-10-13-37(14-11-22)28(39)33-12-9-21-5-2-1-3-6-21/h4-5,7-8,19-20,22H,1-3,6,9-18H2,(H,33,39).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 575.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 3283645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).