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

C24H22F4N4O2 — CID 162644756

IUPAC1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C24H22F4N4O2/c25-17-10-15(9-16(12-17)24(26,27)28)11-18-13-22(31-14-30-18)32-7-5-19-20(3-1-4-21(19)32)23(34)29-6-2-8-33/h1,3-4,9-10,12-14,33H,2,5-8,11H2,(H,29,34)
InChIKeyOYPNJWZMFIGSSF-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.03
Rot. Bonds7

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

1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide (PubChem CID 162644756) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide
PubChem CID162644756
Molecular FormulaC24H22F4N4O2
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C24H22F4N4O2/c25-17-10-15(9-16(12-17)24(26,27)28)11-18-13-22(31-14-30-18)32-7-5-19-20(3-1-4-21(19)32)23(34)29-6-2-8-33/h1,3-4,9-10,12-14,33H,2,5-8,11H2,(H,29,34)
InChIKeyOYPNJWZMFIGSSF-UHFFFAOYSA-N
XLogP4.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
N-(2-hydroxyethyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-yl]-2,3-dihydroindole-4-carboxamide
CID 122653730
5-[[4-[(4-Aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
CID 155668682
5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 155668691
1-(6-(3-fluoro-5-(trifluoromethyl)benzyl)pyrimidin-4-yl)-N-(2-hydroxyethyl)indoline-4-carboxamide
CID 155977949
1-[6-[(3,5-dimethylphenyl)methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162645603
N-(2-fluoroethyl)-1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162647123
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-methoxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162649639
N-(2-hydroxyethyl)-1-[6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162652119
1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162654687
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(4-hydroxybutyl)-2,3-dihydroindole-4-carboxamide
CID 162654874
N-(1,3-dihydroxypropan-2-yl)-1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162655237

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide (CID 162644756) is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide is O=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide?
The InChIKey is OYPNJWZMFIGSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c25-17-10-15(9-16(12-17)24(26,27)28)11-18-13-22(31-14-30-18)32-7-5-19-20(3-1-4-21(19)32)23(34)29-6-2-8-33/h1,3-4,9-10,12-14,33H,2,5-8,11H2,(H,29,34).
What are the key properties of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide?
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(3-hydroxypropyl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 162644756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).