N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide

C17H20FN3O3 — CID 99997989

IUPACN'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3/c1-21-10-2-3-14(21)15(22)8-9-19-16(23)17(24)20-11-12-4-6-13(18)7-5-12/h2-7,10,15,22H,8-9,11H2,1H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyWAIAJXYDYMTMJV-HNNXBMFYSA-N
MW333.36 g/mol
LogP1.02
Rot. Bonds6

About N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide

N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide (PubChem CID 99997989) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
PubChem CID99997989
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC NameN'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3/c1-21-10-2-3-14(21)15(22)8-9-19-16(23)17(24)20-11-12-4-6-13(18)7-5-12/h2-7,10,15,22H,8-9,11H2,1H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyWAIAJXYDYMTMJV-HNNXBMFYSA-N
XLogP1.02
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-fluorophenyl)methyl]-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 86266786
N-[(4-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496402
2-(2-fluorophenoxy)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]acetamide
CID 86266717
1-[(4-fluorophenyl)methyl]-3-[(3R)-3-hydroxy-3-phenylpropyl]urea
CID 97038671
N'-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)oxamide
CID 44996845
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-3-carboxamide
CID 99997263
1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea
CID 86266800
N-(2-chloroethyl)-N'-[(4-fluorophenyl)methyl]oxamide
CID 108513981
N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide
CID 86266724
3-chloro-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzamide
CID 86266713
N-[(4-fluorophenyl)methyl]-N'-propan-2-yloxamide
CID 44996874
1-[(4-fluorophenyl)methyl]-3-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]urea
CID 97106407

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide (CID 99997989) is N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide is Cn1cccc1[C@@H](O)CCNC(=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide?
The InChIKey is WAIAJXYDYMTMJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-21-10-2-3-14(21)15(22)8-9-19-16(23)17(24)20-11-12-4-6-13(18)7-5-12/h2-7,10,15,22H,8-9,11H2,1H3,(H,19,23)(H,20,24)/t15-/m0/s1.
What are the key properties of N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide?
N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide has a molecular weight of 333.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide is sourced from PubChem (CID 99997989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).