N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide

C28H30F7N3O2 — CID 87719098

About N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide

N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide (PubChem CID 87719098) has the molecular formula C28H30F7N3O2 and a molecular weight of 573.55 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 87719098
• Molecular Formula: C28H30F7N3O2
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
• SMILES: CC(=O)N(C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F
• InChI: InChI=1S/C28H30F7N3O2/c1-17(39)37(2)24-11-19(5-6-23(24)29)14-38(25(40)26(7-8-36-16-26)13-18-3-4-18)15-20-9-21(27(30,31)32)12-22(10-20)28(33,34)35/h5-6,9-12,18,36H,3-4,7-8,13-16H2,1-2H3
• InChIKey: LXLBRNVOEWSMEK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide (CID 87719098) is N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide is CC(=O)N(C)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F.

What is the InChIKey of N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is LXLBRNVOEWSMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F7N3O2/c1-17(39)37(2)24-11-19(5-6-23(24)29)14-38(25(40)26(7-8-36-16-26)13-18-3-4-18)15-20-9-21(27(30,31)32)12-22(10-20)28(33,34)35/h5-6,9-12,18,36H,3-4,7-8,13-16H2,1-2H3.

What are the key properties of N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?

N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 573.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 87719098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).