4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H30F3N3O5 — CID 130178510

IUPAC4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1C1=CN(C)C(O)C(N2CCOCC2)=C1
InChIInChI=1S/C27H30F3N3O5/c1-16-3-5-19(31-25(36)17-4-6-20(24(35)15-34)22(11-17)27(28,29)30)13-21(16)18-12-23(26(37)32(2)14-18)33-7-9-38-10-8-33/h3-6,11-14,24,26,34-35,37H,7-10,15H2,1-2H3,(H,31,36)
InChIKeyXBRNDLLYZIXEGL-UHFFFAOYSA-N
MW533.55 g/mol
LogP3.11
Rot. Bonds6

About 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130178510) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID130178510
Molecular FormulaC27H30F3N3O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Name4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1C1=CN(C)C(O)C(N2CCOCC2)=C1
InChIInChI=1S/C27H30F3N3O5/c1-16-3-5-19(31-25(36)17-4-6-20(24(35)15-34)22(11-17)27(28,29)30)13-21(16)18-12-23(26(37)32(2)14-18)33-7-9-38-10-8-33/h3-6,11-14,24,26,34-35,37H,7-10,15H2,1-2H3,(H,31,36)
InChIKeyXBRNDLLYZIXEGL-UHFFFAOYSA-N
XLogP3.11
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 130178510) is 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1C1=CN(C)C(O)C(N2CCOCC2)=C1.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XBRNDLLYZIXEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-16-3-5-19(31-25(36)17-4-6-20(24(35)15-34)22(11-17)27(28,29)30)13-21(16)18-12-23(26(37)32(2)14-18)33-7-9-38-10-8-33/h3-6,11-14,24,26,34-35,37H,7-10,15H2,1-2H3,(H,31,36).
What are the key properties of 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-N-[3-(2-hydroxy-1-methyl-3-morpholin-4-yl-2H-pyridin-5-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130178510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).