1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C28H27F10N3O2 — CID 123876134

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 123876134) has the molecular formula C28H27F10N3O2 and a molecular weight of 627.52 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
• PubChem CID: 123876134
• Molecular Formula: C28H27F10N3O2
• Molecular Weight: 627.52 g/mol
• Exact Mass: 627.19
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
• SMILES: CN(C(=O)N(C)C1CN(C(=O)C2CCC(F)(F)CC2)CC1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F10N3O2/c1-39(19-11-17(27(33,34)35)10-18(12-19)28(36,37)38)25(43)40(2)23-14-41(24(42)15-5-7-26(31,32)8-6-15)13-20(23)16-3-4-21(29)22(30)9-16/h3-4,9-12,15,20,23H,5-8,13-14H2,1-2H3
• InChIKey: GSNGGVKLXJKWEG-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 43.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 123876134) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)C1CN(C(=O)C2CCC(F)(F)CC2)CC1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?

The InChIKey is GSNGGVKLXJKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F10N3O2/c1-39(19-11-17(27(33,34)35)10-18(12-19)28(36,37)38)25(43)40(2)23-14-41(24(42)15-5-7-26(31,32)8-6-15)13-20(23)16-3-4-21(29)22(30)9-16/h3-4,9-12,15,20,23H,5-8,13-14H2,1-2H3.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 627.52 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 123876134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).