(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

C26H25FN2O3 — CID 95091127

IUPAC(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2)c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3/c27-22-10-8-19(9-11-22)26(31)29-23-12-13-24-20(16-23)15-21(17-32-24)25(30)28-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,16,21H,4,7,14-15,17H2,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyMONUXZAXCLFTRI-NRFANRHFSA-N
MW432.50 g/mol
LogP4.38
Rot. Bonds7

About (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091127) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091127
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2)c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3/c27-22-10-8-19(9-11-22)26(31)29-23-12-13-24-20(16-23)15-21(17-32-24)25(30)28-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,16,21H,4,7,14-15,17H2,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyMONUXZAXCLFTRI-NRFANRHFSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
(3R)-6-(2,2-dimethylpropanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091355
(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091271
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
(3S)-6-[(4-fluorobenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091102
(3S)-N-(3-methoxypropyl)-6-[(4-methylbenzoyl)amino]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091055
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091521
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420
(3R)-6-[(2-fluorobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091150
6-benzamido-N-cycloheptyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123430
(3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091216

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091127) is (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2)c1ccc(F)cc1.
What is the InChIKey of (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MONUXZAXCLFTRI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-22-10-8-19(9-11-22)26(31)29-23-12-13-24-20(16-23)15-21(17-32-24)25(30)28-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,16,21H,4,7,14-15,17H2,(H,28,30)(H,29,31)/t21-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).