N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

C22H16F3N5O2 — CID 118392458

IUPACN-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnc(CO)nc1-c1ccccc1)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)16-7-6-14(10-15(16)17-8-9-27-30-17)21(32)28-18-11-26-19(12-31)29-20(18)13-4-2-1-3-5-13/h1-11,31H,12H2,(H,27,30)(H,28,32)
InChIKeyWXXOEEDPOYTLHT-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392458) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392458
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC NameN-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnc(CO)nc1-c1ccccc1)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)16-7-6-14(10-15(16)17-8-9-27-30-17)21(32)28-18-11-26-19(12-31)29-20(18)13-4-2-1-3-5-13/h1-11,31H,12H2,(H,27,30)(H,28,32)
InChIKeyWXXOEEDPOYTLHT-UHFFFAOYSA-N
XLogP4.30
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118392458) is N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1cnc(CO)nc1-c1ccccc1)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is WXXOEEDPOYTLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c23-22(24,25)16-7-6-14(10-15(16)17-8-9-27-30-17)21(32)28-18-11-26-19(12-31)29-20(18)13-4-2-1-3-5-13/h1-11,31H,12H2,(H,27,30)(H,28,32).
What are the key properties of N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 439.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).