[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate

C25H23ClF3N3O6 — CID 159542561

About [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate

[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate (PubChem CID 159542561) has the molecular formula C25H23ClF3N3O6 and a molecular weight of 553.92 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
• PubChem CID: 159542561
• Molecular Formula: C25H23ClF3N3O6
• Molecular Weight: 553.92 g/mol
• Exact Mass: 553.12
• IUPAC Name: [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
• SMILES: C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H23ClF3N3O6/c1-12(36-25(30)34)21-20(22(33)31-10-15-16(26)3-2-4-17(15)27)32-23(38-21)14-7-8-18(37-24(28)29)19(9-14)35-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11H2,1H3,(H2,30,34)(H,31,33)/t12-/m0/s1
• InChIKey: MEKALLLNVKXUSI-LBPRGKRZSA-N
• XLogP: 5.61
• TPSA: 125.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The IUPAC name of [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate (CID 159542561) is [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate.

What is the SMILES notation for [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The canonical SMILES for [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate is C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(F)cccc1Cl.

What is the InChIKey of [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate?

The InChIKey is MEKALLLNVKXUSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H23ClF3N3O6/c1-12(36-25(30)34)21-20(22(33)31-10-15-16(26)3-2-4-17(15)27)32-23(38-21)14-7-8-18(37-24(28)29)19(9-14)35-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11H2,1H3,(H2,30,34)(H,31,33)/t12-/m0/s1.

What are the key properties of [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate?

[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate has a molecular weight of 553.92 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate is sourced from PubChem (CID 159542561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).