N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide

C24H25BrF3N3O2 — CID 68756787

About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide (PubChem CID 68756787) has the molecular formula C24H25BrF3N3O2 and a molecular weight of 524.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 68756787
• Molecular Formula: C24H25BrF3N3O2
• Molecular Weight: 524.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cc(F)c(F)cc2F)CC1)C1CCNCC1
• InChI: InChI=1S/C24H25BrF3N3O2/c25-15-3-1-14(2-4-15)11-21(22(29)32)31(16-5-9-30-10-6-16)23(33)24(7-8-24)17-12-19(27)20(28)13-18(17)26/h1-4,12-13,16,21,30H,5-11H2,(H2,29,32)/t21-/m0/s1
• InChIKey: HTHURQXUIGTSTI-NRFANRHFSA-N
• XLogP: 3.58
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide (CID 68756787) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cc(F)c(F)cc2F)CC1)C1CCNCC1.

What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The InChIKey is HTHURQXUIGTSTI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25BrF3N3O2/c25-15-3-1-14(2-4-15)11-21(22(29)32)31(16-5-9-30-10-6-16)23(33)24(7-8-24)17-12-19(27)20(28)13-18(17)26/h1-4,12-13,16,21,30H,5-11H2,(H2,29,32)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 524.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-piperidin-4-yl-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68756787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).