N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C29H37F3N4O2S — CID 10460494

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

N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 10460494) has the molecular formula C29H37F3N4O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• PubChem CID: 10460494
• Molecular Formula: C29H37F3N4O2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-[1-[3-(cycloheptylamino)pyrrolidine-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)C1CCN(C(=O)N2CCC(NC3CCCCCC3)C2)C1
• InChI: InChI=1S/C29H37F3N4O2S/c1-34(27(37)26-13-12-25(39-26)20-8-10-21(11-9-20)29(30,31)32)24-15-17-36(19-24)28(38)35-16-14-23(18-35)33-22-6-4-2-3-5-7-22/h8-13,22-24,33H,2-7,14-19H2,1H3
• InChIKey: JLJOEJHXYACTDO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 10460494) is N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[3-(cycloheptylamino)pyrrolidine-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)C1CCN(C(=O)N2CCC(NC3CCCCCC3)C2)C1.

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

The InChIKey is JLJOEJHXYACTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2S/c1-34(27(37)26-13-12-25(39-26)20-8-10-21(11-9-20)29(30,31)32)24-15-17-36(19-24)28(38)35-16-14-23(18-35)33-22-6-4-2-3-5-7-22/h8-13,22-24,33H,2-7,14-19H2,1H3.

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

N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 10460494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).