N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H22FN7O2 — CID 162365736

IUPACN-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NC(CO)c3ccc(F)cc3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)19-9-10-25-14-27-19)12-26-18-4-2-3-16(11-18)23(33)28-20(13-32)15-5-7-17(24)8-6-15/h2-11,14,20,26,32H,12-13H2,1H3,(H,28,33)
InChIKeyAUJGDXOQHIPVSO-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.49
Rot. Bonds8

About N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365736) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162365736
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NC(CO)c3ccc(F)cc3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)19-9-10-25-14-27-19)12-26-18-4-2-3-16(11-18)23(33)28-20(13-32)15-5-7-17(24)8-6-15/h2-11,14,20,26,32H,12-13H2,1H3,(H,28,33)
InChIKeyAUJGDXOQHIPVSO-UHFFFAOYSA-N
XLogP2.49
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365736) is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NC(CO)c3ccc(F)cc3)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is AUJGDXOQHIPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)19-9-10-25-14-27-19)12-26-18-4-2-3-16(11-18)23(33)28-20(13-32)15-5-7-17(24)8-6-15/h2-11,14,20,26,32H,12-13H2,1H3,(H,28,33).
What are the key properties of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 447.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).