1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea

C100H116F4N16O12 — CID 161353480

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea (PubChem CID 161353480) has the molecular formula C100H116F4N16O12 and a molecular weight of 1810.12 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
• PubChem CID: 161353480
• Molecular Formula: C100H116F4N16O12
• Molecular Weight: 1810.12 g/mol
• Exact Mass: 1808.89
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2oc(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(-c3ccccc3)nc2C)[C@H](c2ccccc2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(C(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(C(C)C)nc2-c2ccccc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C26H30F2N4O3.C26H32N4O3.C24H26F2N4O3.C24H28N4O3/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18;1-18(2)24-28-23(20-12-8-5-9-13-20)25(33-24)29-26(31)27-22-17-30(14-15-32-3)16-21(22)19-10-6-4-7-11-19;1-15-22(33-23(27-15)16-6-4-3-5-7-16)29-24(31)28-21-14-30(10-11-32-2)13-18(21)17-8-9-19(25)20(26)12-17;1-17-22(31-23(25-17)19-11-7-4-8-12-19)27-24(29)26-21-16-28(13-14-30-2)15-20(21)18-9-5-3-6-10-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33);4-13,18,21-22H,14-17H2,1-3H3,(H2,27,29,31);3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,31);3-12,20-21H,13-16H2,1-2H3,(H2,26,27,29)/t19-,22+;21-,22+;18-,21+;20-,21+/m0000/s1
• InChIKey: VOFQDYHCCWOHCQ-AKMDRWCQSA-N
• XLogP: 17.73
• TPSA: 318.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.12
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea (CID 161353480) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2oc(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(-c3ccccc3)nc2C)[C@H](c2ccccc2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(C(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2oc(C(C)C)nc2-c2ccccc2)[C@H](c2ccccc2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?

The InChIKey is VOFQDYHCCWOHCQ-AKMDRWCQSA-N. The full InChI is InChI=1S/C26H30F2N4O3.C26H32N4O3.C24H26F2N4O3.C24H28N4O3/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18;1-18(2)24-28-23(20-12-8-5-9-13-20)25(33-24)29-26(31)27-22-17-30(14-15-32-3)16-21(22)19-10-6-4-7-11-19;1-15-22(33-23(27-15)16-6-4-3-5-7-16)29-24(31)28-21-14-30(10-11-32-2)13-18(21)17-8-9-19(25)20(26)12-17;1-17-22(31-23(25-17)19-11-7-4-8-12-19)27-24(29)26-21-16-28(13-14-30-2)15-20(21)18-9-5-3-6-10-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33);4-13,18,21-22H,14-17H2,1-3H3,(H2,27,29,31);3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,31);3-12,20-21H,13-16H2,1-2H3,(H2,26,27,29)/t19-,22+;21-,22+;18-,21+;20-,21+/m0000/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea has a molecular weight of 1810.12 g/mol, XLogP of 17.73, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea is sourced from PubChem (CID 161353480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).