N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

C33H37F2N5O3 — CID 58723892

About N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (PubChem CID 58723892) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• PubChem CID: 58723892
• Molecular Formula: C33H37F2N5O3
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1F
• InChI: InChI=1S/C33H37F2N5O3/c1-21(27-19-36-29-7-5-4-6-26(27)29)31(32(41)37-30-18-22(20-39(2)3)8-13-28(30)35)38-33(42)40-16-14-25(15-17-40)43-24-11-9-23(34)10-12-24/h4-13,18-19,21,25,31,36H,14-17,20H2,1-3H3,(H,37,41)(H,38,42)/t21-,31+/m0/s1
• InChIKey: UKLQUZWPIFQBBW-JCOAXYOVSA-N
• XLogP: 5.87
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (CID 58723892) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1F.

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

The InChIKey is UKLQUZWPIFQBBW-JCOAXYOVSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-21(27-19-36-29-7-5-4-6-26(27)29)31(32(41)37-30-18-22(20-39(2)3)8-13-28(30)35)38-33(42)40-16-14-25(15-17-40)43-24-11-9-23(34)10-12-24/h4-13,18-19,21,25,31,36H,14-17,20H2,1-3H3,(H,37,41)(H,38,42)/t21-,31+/m0/s1.

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 58723892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).