N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide

C18H16FIN4O2 — CID 53241559

IUPACN-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
SMILESO=C(N[C@@H](COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25)/t16-/m1/s1
InChIKeyNCRBSVCFQVEWOV-MRXNPFEDSA-N
MW466.25 g/mol
LogP2.90
Rot. Bonds7

About N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide

N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide (PubChem CID 53241559) has the molecular formula C18H16FIN4O2 and a molecular weight of 466.25 g/mol. Its IUPAC name is N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
PubChem CID53241559
Molecular FormulaC18H16FIN4O2
Molecular Weight466.25 g/mol
Exact Mass466.03
IUPAC NameN-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
SMILESO=C(N[C@@H](COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25)/t16-/m1/s1
InChIKeyNCRBSVCFQVEWOV-MRXNPFEDSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-imidazol-1-yl-3-phenoxypropan-2-yl)-4-iodobenzamide
CID 10225638
N'-[2-(4-fluorophenoxy)acetyl]-4-iodobenzohydrazide
CID 27836051
N-[3-methyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 122162145
N-[4-(4-cyanophenoxy)-1-imidazol-1-ylbutan-2-yl]-4-iodobenzamide
CID 10163183
2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
CID 134133123
1-methyl-6-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 75461996
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24535888
4-[2-(4-iodophenoxy)ethoxy]benzohydrazide
CID 63576077
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
2-(4-iodophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55908267
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The IUPAC name of N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide (CID 53241559) is N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide is O=C(N[C@@H](COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1.
What is the InChIKey of N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The InChIKey is NCRBSVCFQVEWOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide has a molecular weight of 466.25 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide is sourced from PubChem (CID 53241559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).