N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C22H25F3N4O2S — CID 58651073

About N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 58651073) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• PubChem CID: 58651073
• Molecular Formula: C22H25F3N4O2S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](N)C2)C1
• InChI: InChI=1S/C22H25F3N4O2S/c1-27(17-9-11-29(13-17)21(31)28-10-8-16(26)12-28)20(30)19-7-6-18(32-19)14-2-4-15(5-3-14)22(23,24)25/h2-7,16-17H,8-13,26H2,1H3/t16-,17+/m1/s1
• InChIKey: CQGGKKCWCVOSDQ-SJORKVTESA-N
• XLogP: 3.73
• TPSA: 69.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 58651073) is N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](N)C2)C1.

What is the InChIKey of N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The InChIKey is CQGGKKCWCVOSDQ-SJORKVTESA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-27(17-9-11-29(13-17)21(31)28-10-8-16(26)12-28)20(30)19-7-6-18(32-19)14-2-4-15(5-3-14)22(23,24)25/h2-7,16-17H,8-13,26H2,1H3/t16-,17+/m1/s1.

What are the key properties of N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 58651073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).