1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide

C30H42F4N4O6S — CID 130195892

About 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide

1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide (PubChem CID 130195892) has the molecular formula C30H42F4N4O6S and a molecular weight of 662.75 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide
• PubChem CID: 130195892
• Molecular Formula: C30H42F4N4O6S
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.28
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide
• SMILES: COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCOCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C30H42F4N4O6S/c1-43-18-21-16-38(28(40)29(31)9-12-37(19-29)23-7-13-44-14-8-23)17-25(21)24-4-3-22(30(32,33)34)15-26(24)36-10-5-20(6-11-36)27(39)35-45(2,41)42/h3-4,15,20-21,23,25H,5-14,16-19H2,1-2H3,(H,35,39)/t21-,25+,29-/m1/s1
• InChIKey: FYRFAOOPHSMDGQ-ZCAZLTSLSA-N
• XLogP: 2.78
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide (CID 130195892) is 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide is COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCOCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)NS(C)(=O)=O)CC1.

What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide?

The InChIKey is FYRFAOOPHSMDGQ-ZCAZLTSLSA-N. The full InChI is InChI=1S/C30H42F4N4O6S/c1-43-18-21-16-38(28(40)29(31)9-12-37(19-29)23-7-13-44-14-8-23)17-25(21)24-4-3-22(30(32,33)34)15-26(24)36-10-5-20(6-11-36)27(39)35-45(2,41)42/h3-4,15,20-21,23,25H,5-14,16-19H2,1-2H3,(H,35,39)/t21-,25+,29-/m1/s1.

What are the key properties of 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide?

1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 662.75 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 130195892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).