N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

C20H21FN4O — CID 51591188

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c1-14(2)19(15-7-9-17(21)10-8-15)24-20(26)18-6-4-3-5-16(18)11-25-13-22-12-23-25/h3-10,12-14,19H,11H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyWXUQZXCHIBPTRX-IBGZPJMESA-N
MW352.41 g/mol
LogP3.59
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 51591188) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID51591188
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c1-14(2)19(15-7-9-17(21)10-8-15)24-20(26)18-6-4-3-5-16(18)11-25-13-22-12-23-25/h3-10,12-14,19H,11H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyWXUQZXCHIBPTRX-IBGZPJMESA-N
XLogP3.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (CID 51591188) is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is WXUQZXCHIBPTRX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN4O/c1-14(2)19(15-7-9-17(21)10-8-15)24-20(26)18-6-4-3-5-16(18)11-25-13-22-12-23-25/h3-10,12-14,19H,11H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 352.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 51591188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).