2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate

C25H23ClF4N2O3 — CID 58921701

About 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate

2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (PubChem CID 58921701) has the molecular formula C25H23ClF4N2O3 and a molecular weight of 510.92 g/mol. Its IUPAC name is 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
• PubChem CID: 58921701
• Molecular Formula: C25H23ClF4N2O3
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
• SMILES: CC(F)C(F)(F)Oc1cccc([C@@](Cc2ccccc2)(NC(=O)OCCF)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C25H23ClF4N2O3/c1-17(28)25(29,30)35-21-9-5-8-19(14-21)24(32-23(33)34-13-12-27,15-18-6-3-2-4-7-18)22-11-10-20(26)16-31-22/h2-11,14,16-17H,12-13,15H2,1H3,(H,32,33)/t17?,24-/m1/s1
• InChIKey: YXAKRBUBGAKFGV-FZYLFJGDSA-N
• XLogP: 6.25
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?

The IUPAC name of 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (CID 58921701) is 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate is CC(F)C(F)(F)Oc1cccc([C@@](Cc2ccccc2)(NC(=O)OCCF)c2ccc(Cl)cn2)c1.

What is the InChIKey of 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?

The InChIKey is YXAKRBUBGAKFGV-FZYLFJGDSA-N. The full InChI is InChI=1S/C25H23ClF4N2O3/c1-17(28)25(29,30)35-21-9-5-8-19(14-21)24(32-23(33)34-13-12-27,15-18-6-3-2-4-7-18)22-11-10-20(26)16-31-22/h2-11,14,16-17H,12-13,15H2,1H3,(H,32,33)/t17?,24-/m1/s1.

What are the key properties of 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?

2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate has a molecular weight of 510.92 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 58921701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).