N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide

C23H21F3N4O3 — CID 162665062

IUPACN-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)15-4-1-3-14(11-15)21(32)18-12-20(29-13-28-18)30-9-7-16-17(5-2-6-19(16)30)22(33)27-8-10-31/h1-6,11-13,21,31-32H,7-10H2,(H,27,33)
InChIKeyYPENASDQSVUGLA-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.99
Rot. Bonds6

About N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide

N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide (PubChem CID 162665062) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
PubChem CID162665062
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)15-4-1-3-14(11-15)21(32)18-12-20(29-13-28-18)30-9-7-16-17(5-2-6-19(16)30)22(33)27-8-10-31/h1-6,11-13,21,31-32H,7-10H2,(H,27,33)
InChIKeyYPENASDQSVUGLA-UHFFFAOYSA-N
XLogP2.99
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide (CID 162665062) is N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide is O=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is YPENASDQSVUGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)15-4-1-3-14(11-15)21(32)18-12-20(29-13-28-18)30-9-7-16-17(5-2-6-19(16)30)22(33)27-8-10-31/h1-6,11-13,21,31-32H,7-10H2,(H,27,33).
What are the key properties of N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide?
N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 162665062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).