N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H22FN7O2 — CID 162365658

IUPACN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccc(CO)c(F)c3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)20-7-8-25-14-28-20)12-26-18-4-2-3-16(10-18)23(33)27-11-15-5-6-17(13-32)19(24)9-15/h2-10,14,26,32H,11-13H2,1H3,(H,27,33)
InChIKeyNUIGKYXJEVMIKO-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.45
Rot. Bonds8

About N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365658) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162365658
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccc(CO)c(F)c3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)20-7-8-25-14-28-20)12-26-18-4-2-3-16(10-18)23(33)27-11-15-5-6-17(13-32)19(24)9-15/h2-10,14,26,32H,11-13H2,1H3,(H,27,33)
InChIKeyNUIGKYXJEVMIKO-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365658) is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3ccc(CO)c(F)c3)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is NUIGKYXJEVMIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-31-21(29-30-22(31)20-7-8-25-14-28-20)12-26-18-4-2-3-16(10-18)23(33)27-11-15-5-6-17(13-32)19(24)9-15/h2-10,14,26,32H,11-13H2,1H3,(H,27,33).
What are the key properties of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-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 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).