(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C30H35FN4O2 — CID 56933180

IUPAC(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2cc(F)ccc21
InChIInChI=1S/C30H35FN4O2/c1-37-15-5-14-35-28-12-11-25(31)18-27(28)33-30(35)24-8-4-13-34(20-24)29(36)19-26(32)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,18,24,26H,4-5,8,13-15,17,19-20,32H2,1H3/t24-,26-/m1/s1
InChIKeyMELLGLHJXPQBHZ-AOYPEHQESA-N
MW502.63 g/mol
LogP5.03
Rot. Bonds9

About (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 56933180) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
PubChem CID56933180
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2cc(F)ccc21
InChIInChI=1S/C30H35FN4O2/c1-37-15-5-14-35-28-12-11-25(31)18-27(28)33-30(35)24-8-4-13-34(20-24)29(36)19-26(32)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,18,24,26H,4-5,8,13-15,17,19-20,32H2,1H3/t24-,26-/m1/s1
InChIKeyMELLGLHJXPQBHZ-AOYPEHQESA-N
XLogP5.03
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 56933180) is (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2cc(F)ccc21.
What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The InChIKey is MELLGLHJXPQBHZ-AOYPEHQESA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-37-15-5-14-35-28-12-11-25(31)18-27(28)33-30(35)24-8-4-13-34(20-24)29(36)19-26(32)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,18,24,26H,4-5,8,13-15,17,19-20,32H2,1H3/t24-,26-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 502.63 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 56933180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).