N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H28F3N5O3 — CID 86295668

IUPACN-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCC(O)C2)n1
InChIInChI=1S/C27H28F3N5O3/c1-17-5-6-20(31-25(37)18-3-2-4-19(13-18)27(28,29)30)14-22(17)23-15-24(34-9-11-38-12-10-34)33-26(32-23)35-8-7-21(36)16-35/h2-6,13-15,21,36H,7-12,16H2,1H3,(H,31,37)
InChIKeyUFJILEUJRRXOHJ-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.13
Rot. Bonds5

About N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86295668) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID86295668
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC NameN-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCC(O)C2)n1
InChIInChI=1S/C27H28F3N5O3/c1-17-5-6-20(31-25(37)18-3-2-4-19(13-18)27(28,29)30)14-22(17)23-15-24(34-9-11-38-12-10-34)33-26(32-23)35-8-7-21(36)16-35/h2-6,13-15,21,36H,7-12,16H2,1H3,(H,31,37)
InChIKeyUFJILEUJRRXOHJ-UHFFFAOYSA-N
XLogP4.13
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 86295668) is N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCC(O)C2)n1.
What is the InChIKey of N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UFJILEUJRRXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-17-5-6-20(31-25(37)18-3-2-4-19(13-18)27(28,29)30)14-22(17)23-15-24(34-9-11-38-12-10-34)33-26(32-23)35-8-7-21(36)16-35/h2-6,13-15,21,36H,7-12,16H2,1H3,(H,31,37).
What are the key properties of N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86295668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).