N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C28H30F4N4O2 — CID 127054169

About N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054169) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 127054169
• Molecular Formula: C28H30F4N4O2
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C28H30F4N4O2/c29-23-13-18(12-22(15-23)28(30,31)32)17-36-11-9-24(35-25(27(36)38)6-3-10-33)16-34-26(37)21-8-7-19-4-1-2-5-20(19)14-21/h1-2,4-5,7-8,12-15,24-25,35H,3,6,9-11,16-17,33H2,(H,34,37)/t24-,25-/m1/s1
• InChIKey: DPRPUEFBFUJOKZ-JWQCQUIFSA-N
• XLogP: 4.23
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054169) is N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C1=O.

What is the InChIKey of N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is DPRPUEFBFUJOKZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c29-23-13-18(12-22(15-23)28(30,31)32)17-36-11-9-24(35-25(27(36)38)6-3-10-33)16-34-26(37)21-8-7-19-4-1-2-5-20(19)14-21/h1-2,4-5,7-8,12-15,24-25,35H,3,6,9-11,16-17,33H2,(H,34,37)/t24-,25-/m1/s1.

What are the key properties of N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-3-(3-aminopropyl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).