(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one

C28H35F2N3O2 — CID 46931432

IUPAC(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccccc3)C2)c(C)c2c(F)cc(F)cc21
InChIInChI=1S/C28H35F2N3O2/c1-19-27-24(30)15-22(29)16-25(27)33(12-7-13-35-2)28(19)21-10-6-11-32(18-21)26(34)17-23(31)14-20-8-4-3-5-9-20/h3-5,8-9,15-16,21,23H,6-7,10-14,17-18,31H2,1-2H3/t21?,23-/m1/s1
InChIKeyNYOWUHHBPGEKKX-JFGZAKSSSA-N
MW483.60 g/mol
LogP4.93
Rot. Bonds9

About (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one

(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 46931432) has the molecular formula C28H35F2N3O2 and a molecular weight of 483.60 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID46931432
Molecular FormulaC28H35F2N3O2
Molecular Weight483.60 g/mol
Exact Mass483.27
IUPAC Name(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccccc3)C2)c(C)c2c(F)cc(F)cc21
InChIInChI=1S/C28H35F2N3O2/c1-19-27-24(30)15-22(29)16-25(27)33(12-7-13-35-2)28(19)21-10-6-11-32(18-21)26(34)17-23(31)14-20-8-4-3-5-9-20/h3-5,8-9,15-16,21,23H,6-7,10-14,17-18,31H2,1-2H3/t21?,23-/m1/s1
InChIKeyNYOWUHHBPGEKKX-JFGZAKSSSA-N
XLogP4.93
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one (CID 46931432) is (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccccc3)C2)c(C)c2c(F)cc(F)cc21.
What is the InChIKey of (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is NYOWUHHBPGEKKX-JFGZAKSSSA-N. The full InChI is InChI=1S/C28H35F2N3O2/c1-19-27-24(30)15-22(29)16-25(27)33(12-7-13-35-2)28(19)21-10-6-11-32(18-21)26(34)17-23(31)14-20-8-4-3-5-9-20/h3-5,8-9,15-16,21,23H,6-7,10-14,17-18,31H2,1-2H3/t21?,23-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 483.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 46931432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).