(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

C29H34FN5O3 — CID 23819818

About (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 23819818) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• PubChem CID: 23819818
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• SMILES: COc1cccc(CN(Cc2ccc(F)cc2)C2CCN(C(=O)c3cccnc3)[C@@H](C(=O)NCCN)C2)c1
• InChI: InChI=1S/C29H34FN5O3/c1-38-26-6-2-4-22(16-26)20-34(19-21-7-9-24(30)10-8-21)25-11-15-35(27(17-25)28(36)33-14-12-31)29(37)23-5-3-13-32-18-23/h2-10,13,16,18,25,27H,11-12,14-15,17,19-20,31H2,1H3,(H,33,36)/t25?,27-/m1/s1
• InChIKey: LHIPCKHEMMIPRP-ZCJYOONXSA-N
• XLogP: 2.98
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 23819818) is (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is COc1cccc(CN(Cc2ccc(F)cc2)C2CCN(C(=O)c3cccnc3)[C@@H](C(=O)NCCN)C2)c1.

What is the InChIKey of (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The InChIKey is LHIPCKHEMMIPRP-ZCJYOONXSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-38-26-6-2-4-22(16-26)20-34(19-21-7-9-24(30)10-8-21)25-11-15-35(27(17-25)28(36)33-14-12-31)29(37)23-5-3-13-32-18-23/h2-10,13,16,18,25,27H,11-12,14-15,17,19-20,31H2,1H3,(H,33,36)/t25?,27-/m1/s1.

What are the key properties of (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23819818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).