N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide

C26H29F2N3O3 — CID 58802470

IUPACN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc[n+]([O-])c2)c1
InChIInChI=1S/C26H29F2N3O3/c1-2-18-5-3-6-19(9-18)15-29-16-25(32)24(12-21-10-22(27)14-23(28)11-21)30-26(33)13-20-7-4-8-31(34)17-20/h3-11,14,17,24-25,29,32H,2,12-13,15-16H2,1H3,(H,30,33)/t24-,25+/m1/s1
InChIKeyGANXVNBNFKZLCY-RPBOFIJWSA-N
MW469.53 g/mol
LogP2.58
Rot. Bonds11

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide (PubChem CID 58802470) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide
PubChem CID58802470
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc[n+]([O-])c2)c1
InChIInChI=1S/C26H29F2N3O3/c1-2-18-5-3-6-19(9-18)15-29-16-25(32)24(12-21-10-22(27)14-23(28)11-21)30-26(33)13-20-7-4-8-31(34)17-20/h3-11,14,17,24-25,29,32H,2,12-13,15-16H2,1H3,(H,30,33)/t24-,25+/m1/s1
InChIKeyGANXVNBNFKZLCY-RPBOFIJWSA-N
XLogP2.58
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide?
The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide (CID 58802470) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide.
What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide?
The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc[n+]([O-])c2)c1.
What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide?
The InChIKey is GANXVNBNFKZLCY-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-2-18-5-3-6-19(9-18)15-29-16-25(32)24(12-21-10-22(27)14-23(28)11-21)30-26(33)13-20-7-4-8-31(34)17-20/h3-11,14,17,24-25,29,32H,2,12-13,15-16H2,1H3,(H,30,33)/t24-,25+/m1/s1.
What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide?
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide has a molecular weight of 469.53 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-oxidopyridin-1-ium-3-yl)acetamide is sourced from PubChem (CID 58802470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).