(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide

C19H25FN2O3 — CID 98130558

IUPAC(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide
SMILESCC(C)OCCCNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1F
InChIInChI=1S/C19H25FN2O3/c1-13(2)25-10-6-9-22-19(24)16(12-21)18(23)11-14(3)15-7-4-5-8-17(15)20/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3,(H,22,24)/t14-,16-/m0/s1
InChIKeyUDQQDRBVPQQGJD-HOCLYGCPSA-N
MW348.42 g/mol
LogP2.96
Rot. Bonds10

About (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide

(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide (PubChem CID 98130558) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide.

Molecular Properties

Compound Name(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide
PubChem CID98130558
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide
SMILESCC(C)OCCCNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1F
InChIInChI=1S/C19H25FN2O3/c1-13(2)25-10-6-9-22-19(24)16(12-21)18(23)11-14(3)15-7-4-5-8-17(15)20/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3,(H,22,24)/t14-,16-/m0/s1
InChIKeyUDQQDRBVPQQGJD-HOCLYGCPSA-N
XLogP2.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 62662327
2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
CID 87011767
N-[(S)-cyano-(2-fluorophenyl)methyl]-3-propan-2-yloxypropanamide
CID 95617367
2-fluoro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]benzamide
CID 40628904
2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 107856882
N-(3-propan-2-yloxypropyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43877163
2-bromo-6-fluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 71977759
(2R)-2-phenoxy-N-(3-propan-2-yloxypropyl)propanamide
CID 2227382
N-(3-aminobutyl)-3-(2-fluorophenyl)butanamide
CID 119499708
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
2-amino-N-(3-propan-2-yloxypropyl)benzamide
CID 61249223
2-[3-(2-fluorophenyl)butanoylamino]acetic acid
CID 119171648

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide?
The IUPAC name of (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide (CID 98130558) is (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide.
What is the SMILES notation for (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide?
The canonical SMILES for (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide is CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1F.
What is the InChIKey of (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide?
The InChIKey is UDQQDRBVPQQGJD-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-13(2)25-10-6-9-22-19(24)16(12-21)18(23)11-14(3)15-7-4-5-8-17(15)20/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3,(H,22,24)/t14-,16-/m0/s1.
What are the key properties of (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide?
(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide has a molecular weight of 348.42 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide is sourced from PubChem (CID 98130558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).