(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide

C29H29ClF3N3O6S — CID 59543506

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59543506) has the molecular formula C29H29ClF3N3O6S and a molecular weight of 640.08 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 59543506
• Molecular Formula: C29H29ClF3N3O6S
• Molecular Weight: 640.08 g/mol
• Exact Mass: 639.14
• IUPAC Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2CCOCC2c2ccccc2)CC1
• InChI: InChI=1S/C29H29ClF3N3O6S/c30-23-12-19(42-17-29(31,32)33)6-7-25(23)43(39,40)20-13-24(26(37)35-28(16-34)9-10-28)36(14-20)27(38)21-8-11-41-15-22(21)18-4-2-1-3-5-18/h1-7,12,20-22,24H,8-11,13-15,17H2,(H,35,37)/t20-,21?,22?,24+/m1/s1
• InChIKey: YFSXXXBPZDDGMZ-BSYXDCGDSA-N
• XLogP: 4.02
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.08
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide (CID 59543506) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2CCOCC2c2ccccc2)CC1.

What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is YFSXXXBPZDDGMZ-BSYXDCGDSA-N. The full InChI is InChI=1S/C29H29ClF3N3O6S/c30-23-12-19(42-17-29(31,32)33)6-7-25(23)43(39,40)20-13-24(26(37)35-28(16-34)9-10-28)36(14-20)27(38)21-8-11-41-15-22(21)18-4-2-1-3-5-18/h1-7,12,20-22,24H,8-11,13-15,17H2,(H,35,37)/t20-,21?,22?,24+/m1/s1.

What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 640.08 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).