N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

C34H38F3N5O2 — CID 58723748

About N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 58723748) has the molecular formula C34H38F3N5O2 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• PubChem CID: 58723748
• Molecular Formula: C34H38F3N5O2
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.30
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(F)(F)F
• InChI: InChI=1S/C34H38F3N5O2/c1-22(27-20-38-29-12-8-7-11-26(27)29)31(40-33(44)42-17-15-25(16-18-42)24-9-5-4-6-10-24)32(43)39-30-19-23(21-41(2)3)13-14-28(30)34(35,36)37/h4-14,19-20,22,25,31,38H,15-18,21H2,1-3H3,(H,39,43)(H,40,44)/t22-,31+/m0/s1
• InChIKey: YUNAJSUFKLXFEF-WKRVVKTRSA-N
• XLogP: 6.95
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 58723748) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(F)(F)F.

What is the InChIKey of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The InChIKey is YUNAJSUFKLXFEF-WKRVVKTRSA-N. The full InChI is InChI=1S/C34H38F3N5O2/c1-22(27-20-38-29-12-8-7-11-26(27)29)31(40-33(44)42-17-15-25(16-18-42)24-9-5-4-6-10-24)32(43)39-30-19-23(21-41(2)3)13-14-28(30)34(35,36)37/h4-14,19-20,22,25,31,38H,15-18,21H2,1-3H3,(H,39,43)(H,40,44)/t22-,31+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 605.71 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 58723748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).