1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

C23H20F4N4O3 — CID 162674993

IUPAC1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H20F4N4O3/c24-15-9-13(8-14(10-15)23(25,26)27)21(33)18-11-20(30-12-29-18)31-6-4-16-17(2-1-3-19(16)31)22(34)28-5-7-32/h1-3,8-12,21,32-33H,4-7H2,(H,28,34)
InChIKeyVWWAEAIWTGBBHA-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.13
Rot. Bonds6

About 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (PubChem CID 162674993) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
PubChem CID162674993
Molecular FormulaC23H20F4N4O3
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Name1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H20F4N4O3/c24-15-9-13(8-14(10-15)23(25,26)27)21(33)18-11-20(30-12-29-18)31-6-4-16-17(2-1-3-19(16)31)22(34)28-5-7-32/h1-3,8-12,21,32-33H,4-7H2,(H,28,34)
InChIKeyVWWAEAIWTGBBHA-UHFFFAOYSA-N
XLogP3.13
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (CID 162674993) is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is O=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cc(F)cc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The InChIKey is VWWAEAIWTGBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c24-15-9-13(8-14(10-15)23(25,26)27)21(33)18-11-20(30-12-29-18)31-6-4-16-17(2-1-3-19(16)31)22(34)28-5-7-32/h1-3,8-12,21,32-33H,4-7H2,(H,28,34).
What are the key properties of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 162674993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).