(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide

C25H39FIN3O2 — CID 143215159

About (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide (PubChem CID 143215159) has the molecular formula C25H39FIN3O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide
• PubChem CID: 143215159
• Molecular Formula: C25H39FIN3O2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.21
• IUPAC Name: (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide
• SMILES: NC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCI)c2ccc(F)cc2)C1
• InChI: InChI=1S/C25H39FIN3O2/c26-22-11-9-20(10-12-22)24(32-15-5-13-27)21-8-4-14-30(18-21)25(31)29-23(17-28)16-19-6-2-1-3-7-19/h9-12,19,21,23-24H,1-8,13-18,28H2,(H,29,31)/t21-,23+,24+/m1/s1
• InChIKey: GHMAJHCLVVGIOH-NHTMILBNSA-N
• XLogP: 5.43
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide (CID 143215159) is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide is NC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCI)c2ccc(F)cc2)C1.

What is the InChIKey of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide?

The InChIKey is GHMAJHCLVVGIOH-NHTMILBNSA-N. The full InChI is InChI=1S/C25H39FIN3O2/c26-22-11-9-20(10-12-22)24(32-15-5-13-27)21-8-4-14-30(18-21)25(31)29-23(17-28)16-19-6-2-1-3-7-19/h9-12,19,21,23-24H,1-8,13-18,28H2,(H,29,31)/t21-,23+,24+/m1/s1.

What are the key properties of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide?

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide has a molecular weight of 559.51 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 143215159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).