4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide

C27H26FN3O3 — CID 162371147

IUPAC4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)ccc1F
InChIInChI=1S/C27H26FN3O3/c1-34-25-17-20(12-13-22(25)28)26(32)30-23(16-19-8-3-2-4-9-19)27(33)31-15-6-5-11-24(31)21-10-7-14-29-18-21/h2-10,12-14,17-18,23-24H,11,15-16H2,1H3,(H,30,32)/t23-,24?/m1/s1
InChIKeyXFQIZQHWYVUYIE-MIHMCVIASA-N
MW459.52 g/mol
LogP4.10
Rot. Bonds7

About 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide

4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide (PubChem CID 162371147) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
PubChem CID162371147
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)ccc1F
InChIInChI=1S/C27H26FN3O3/c1-34-25-17-20(12-13-22(25)28)26(32)30-23(16-19-8-3-2-4-9-19)27(33)31-15-6-5-11-24(31)21-10-7-14-29-18-21/h2-10,12-14,17-18,23-24H,11,15-16H2,1H3,(H,30,32)/t23-,24?/m1/s1
InChIKeyXFQIZQHWYVUYIE-MIHMCVIASA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660524
3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660556
3-(cyclobutanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660580
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
4-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945331
N-(2-amino-1-phenylethyl)-4-fluoro-3-methoxybenzamide
CID 81289414
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
N-[(1R)-1,2-diphenylethyl]-3-fluoro-4-methoxybenzamide
CID 27708301
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 120512153
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide (CID 162371147) is 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide is COc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The InChIKey is XFQIZQHWYVUYIE-MIHMCVIASA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-34-25-17-20(12-13-22(25)28)26(32)30-23(16-19-8-3-2-4-9-19)27(33)31-15-6-5-11-24(31)21-10-7-14-29-18-21/h2-10,12-14,17-18,23-24H,11,15-16H2,1H3,(H,30,32)/t23-,24?/m1/s1.
What are the key properties of 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 162371147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).