5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C24H23F4N3O4 — CID 118475903

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475903) has the molecular formula C24H23F4N3O4 and a molecular weight of 493.46 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118475903
• Molecular Formula: C24H23F4N3O4
• Molecular Weight: 493.46 g/mol
• Exact Mass: 493.16
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H23F4N3O4/c1-12(29)21-20(22(32)30-10-15-16(25)3-2-4-17(15)26)31-23(35-21)14-7-8-18(34-24(27)28)19(9-14)33-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11,29H2,1H3,(H,30,32)/t12-/m0/s1
• InChIKey: WNPBWWFMOZZZTP-LBPRGKRZSA-N
• XLogP: 4.96
• TPSA: 99.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 118475903) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(F)cccc1F.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is WNPBWWFMOZZZTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H23F4N3O4/c1-12(29)21-20(22(32)30-10-15-16(25)3-2-4-17(15)26)31-23(35-21)14-7-8-18(34-24(27)28)19(9-14)33-11-13-5-6-13/h2-4,7-9,12-13,24H,5-6,10-11,29H2,1H3,(H,30,32)/t12-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 493.46 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).