4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

C26H29F2N3O2 — CID 139419230

IUPAC4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1cccc(F)c1
InChIInChI=1S/C26H29F2N3O2/c1-3-23(30-16-24(32)20-6-4-8-22(27)15-20)14-18-9-11-19(12-10-18)26(33)31(2)17-21-7-5-13-29-25(21)28/h4-13,15,23-24,30,32H,3,14,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyONVXXVBZUKGUFE-ZEQRLZLVSA-N
MW453.53 g/mol
LogP4.28
Rot. Bonds10

About 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 139419230) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID139419230
Molecular FormulaC26H29F2N3O2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1cccc(F)c1
InChIInChI=1S/C26H29F2N3O2/c1-3-23(30-16-24(32)20-6-4-8-22(27)15-20)14-18-9-11-19(12-10-18)26(33)31(2)17-21-7-5-13-29-25(21)28/h4-13,15,23-24,30,32H,3,14,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyONVXXVBZUKGUFE-ZEQRLZLVSA-N
XLogP4.28
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123722486
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CID 146810050
N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95866889
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CID 53185039
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CID 119306982
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253
4-[2-[[2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123270984
4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123665552
1-(3-fluorophenyl)-2-(3-methylbutan-2-ylamino)ethanol
CID 60899473
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-methylphenyl)acetamide
CID 51094283
2-(4-ethylanilino)-1-(3-fluorophenyl)ethanol
CID 60901648
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CID 60631048

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (CID 139419230) is 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is CC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1cccc(F)c1.
What is the InChIKey of 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is ONVXXVBZUKGUFE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c1-3-23(30-16-24(32)20-6-4-8-22(27)15-20)14-18-9-11-19(12-10-18)26(33)31(2)17-21-7-5-13-29-25(21)28/h4-13,15,23-24,30,32H,3,14,16-17H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 453.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 139419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).