piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

C26H37ClF3N5O3 — CID 91188810

About piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (PubChem CID 91188810) has the molecular formula C26H37ClF3N5O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
• PubChem CID: 91188810
• Molecular Formula: C26H37ClF3N5O3
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.25
• IUPAC Name: piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
• SMILES: Nc1c(Cl)cc(CC(NC(=O)ON2CCCCC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H37ClF3N5O3/c27-21-16-18(15-20(23(21)31)26(28,29)30)17-22(32-25(37)38-35-11-5-2-6-12-35)24(36)34-13-7-19(8-14-34)33-9-3-1-4-10-33/h15-16,19,22H,1-14,17,31H2,(H,32,37)
• InChIKey: OYHGEDJNVWVFAM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The IUPAC name of piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (CID 91188810) is piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate.

What is the SMILES notation for piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The canonical SMILES for piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is Nc1c(Cl)cc(CC(NC(=O)ON2CCCCC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The InChIKey is OYHGEDJNVWVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3N5O3/c27-21-16-18(15-20(23(21)31)26(28,29)30)17-22(32-25(37)38-35-11-5-2-6-12-35)24(36)34-13-7-19(8-14-34)33-9-3-1-4-10-33/h15-16,19,22H,1-14,17,31H2,(H,32,37).

What are the key properties of piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate has a molecular weight of 560.06 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 91188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).