N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide

C30H25ClF4N4O3 — CID 16739927

About N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide

N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide (PubChem CID 16739927) has the molecular formula C30H25ClF4N4O3 and a molecular weight of 601.00 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide
• PubChem CID: 16739927
• Molecular Formula: C30H25ClF4N4O3
• Molecular Weight: 601.00 g/mol
• Exact Mass: 600.16
• IUPAC Name: N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccccc1NC(=O)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C30H25ClF4N4O3/c1-19(40)37-24-12-5-6-13-25(24)38-28(41)39-29(17-20-8-3-2-4-9-20,26-15-14-22(31)18-36-26)21-10-7-11-23(16-21)42-30(34,35)27(32)33/h2-16,18,27H,17H2,1H3,(H,37,40)(H2,38,39,41)/t29-/m1/s1
• InChIKey: KQDSBPDVXXOTPU-GDLZYMKVSA-N
• XLogP: 7.24
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.00
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide?

The IUPAC name of N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide (CID 16739927) is N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide.

What is the SMILES notation for N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide?

The canonical SMILES for N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccccc1NC(=O)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide?

The InChIKey is KQDSBPDVXXOTPU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H25ClF4N4O3/c1-19(40)37-24-12-5-6-13-25(24)38-28(41)39-29(17-20-8-3-2-4-9-20,26-15-14-22(31)18-36-26)21-10-7-11-23(16-21)42-30(34,35)27(32)33/h2-16,18,27H,17H2,1H3,(H,37,40)(H2,38,39,41)/t29-/m1/s1.

What are the key properties of N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide?

N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide has a molecular weight of 601.00 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 16739927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).