N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H20F4N4O3 — CID 118411509

IUPACN-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H20F4N4O3/c1-33-10-9-19(32-33)15-11-16(18(26)12-17(15)25(27,28)29)24(36)31-21-8-7-20(22(35)13-34)30-23(21)14-5-3-2-4-6-14/h2-12,22,34-35H,13H2,1H3,(H,31,36)
InChIKeyOTPOEIAGRKCGPH-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.59
Rot. Bonds6

About N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118411509) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118411509
Molecular FormulaC25H20F4N4O3
Molecular Weight500.45 g/mol
Exact Mass500.15
IUPAC NameN-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H20F4N4O3/c1-33-10-9-19(32-33)15-11-16(18(26)12-17(15)25(27,28)29)24(36)31-21-8-7-20(22(35)13-34)30-23(21)14-5-3-2-4-6-14/h2-12,22,34-35H,13H2,1H3,(H,31,36)
InChIKeyOTPOEIAGRKCGPH-UHFFFAOYSA-N
XLogP4.59
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118411509) is N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is OTPOEIAGRKCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-33-10-9-19(32-33)15-11-16(18(26)12-17(15)25(27,28)29)24(36)31-21-8-7-20(22(35)13-34)30-23(21)14-5-3-2-4-6-14/h2-12,22,34-35H,13H2,1H3,(H,31,36).
What are the key properties of N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 500.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,2-dihydroxyethyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).