1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide

C33H32ClFN10O2 — CID 118007760

About 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide

1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide (PubChem CID 118007760) has the molecular formula C33H32ClFN10O2 and a molecular weight of 655.14 g/mol. Its IUPAC name is 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide
• PubChem CID: 118007760
• Molecular Formula: C33H32ClFN10O2
• Molecular Weight: 655.14 g/mol
• Exact Mass: 654.24
• IUPAC Name: 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide
• SMILES: O=C(Nc1ccc2[nH]ncc2c1)C1C(c2ccc(F)cc2)CC(N2CCNCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C33H32ClFN10O2/c34-24-4-9-30(45-20-38-41-42-45)22(15-24)3-10-31(46)44-19-27(43-13-11-36-12-14-43)17-28(21-1-5-25(35)6-2-21)32(44)33(47)39-26-7-8-29-23(16-26)18-37-40-29/h1-10,15-16,18,20,27-28,32,36H,11-14,17,19H2,(H,37,40)(H,39,47)/b10-3+
• InChIKey: SLYYVFCHBBUJFH-XCVCLJGOSA-N
• XLogP: 3.64
• TPSA: 136.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.14
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide?

The IUPAC name of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide (CID 118007760) is 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide.

What is the SMILES notation for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide?

The canonical SMILES for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide is O=C(Nc1ccc2[nH]ncc2c1)C1C(c2ccc(F)cc2)CC(N2CCNCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide?

The InChIKey is SLYYVFCHBBUJFH-XCVCLJGOSA-N. The full InChI is InChI=1S/C33H32ClFN10O2/c34-24-4-9-30(45-20-38-41-42-45)22(15-24)3-10-31(46)44-19-27(43-13-11-36-12-14-43)17-28(21-1-5-25(35)6-2-21)32(44)33(47)39-26-7-8-29-23(16-26)18-37-40-29/h1-10,15-16,18,20,27-28,32,36H,11-14,17,19H2,(H,37,40)(H,39,47)/b10-3+.

What are the key properties of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide?

1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide has a molecular weight of 655.14 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)-5-piperazin-1-ylpiperidine-2-carboxamide is sourced from PubChem (CID 118007760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).