[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

C36H35ClFN9O3 — CID 118007612

About [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (PubChem CID 118007612) has the molecular formula C36H35ClFN9O3 and a molecular weight of 696.19 g/mol. Its IUPAC name is [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• PubChem CID: 118007612
• Molecular Formula: C36H35ClFN9O3
• Molecular Weight: 696.19 g/mol
• Exact Mass: 695.25
• IUPAC Name: [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(C4CCNCC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
• InChI: InChI=1S/C36H35ClFN9O3/c37-27-6-11-32(47-21-41-44-45-47)25(17-27)5-12-33(48)46-20-26(22-13-15-39-16-14-22)18-30(23-1-7-28(38)8-2-23)34(46)35-40-19-31(43-35)24-3-9-29(10-4-24)42-36(49)50/h1-12,17,19,21-22,26,30,34,39,42H,13-16,18,20H2,(H,40,43)(H,49,50)/b12-5+
• InChIKey: UINAGBPHWUSRBU-LFYBBSHMSA-N
• XLogP: 6.32
• TPSA: 153.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.19
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The IUPAC name of [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (CID 118007612) is [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(C4CCNCC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.

What is the InChIKey of [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The InChIKey is UINAGBPHWUSRBU-LFYBBSHMSA-N. The full InChI is InChI=1S/C36H35ClFN9O3/c37-27-6-11-32(47-21-41-44-45-47)25(17-27)5-12-33(48)46-20-26(22-13-15-39-16-14-22)18-30(23-1-7-28(38)8-2-23)34(46)35-40-19-31(43-35)24-3-9-29(10-4-24)42-36(49)50/h1-12,17,19,21-22,26,30,34,39,42H,13-16,18,20H2,(H,40,43)(H,49,50)/b12-5+.

What are the key properties of [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid has a molecular weight of 696.19 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 118007612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).