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

C27H29F3N4O2 — CID 138714306

IUPACN-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C(C)(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C27H29F3N4O2/c1-17-8-9-20(31-24(35)18-6-5-7-19(14-18)27(28,29)30)15-21(17)22-16-23(26(2,3)4)33-25(32-22)34-10-12-36-13-11-34/h5-9,14-16H,10-13H2,1-4H3,(H,31,35)
InChIKeyOPTMAVIZZULCRZ-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.86
Rot. Bonds4

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

N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 138714306) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID138714306
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC NameN-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C(C)(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C27H29F3N4O2/c1-17-8-9-20(31-24(35)18-6-5-7-19(14-18)27(28,29)30)15-21(17)22-16-23(26(2,3)4)33-25(32-22)34-10-12-36-13-11-34/h5-9,14-16H,10-13H2,1-4H3,(H,31,35)
InChIKeyOPTMAVIZZULCRZ-UHFFFAOYSA-N
XLogP5.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 158707927
N-[4-methyl-3-(4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456897
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070
N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 134609566
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
N-[4-methyl-3-[8-[(3R)-3-methylmorpholin-4-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90442621

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 138714306) is N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C(C)(C)C)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OPTMAVIZZULCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17-8-9-20(31-24(35)18-6-5-7-19(14-18)27(28,29)30)15-21(17)22-16-23(26(2,3)4)33-25(32-22)34-10-12-36-13-11-34/h5-9,14-16H,10-13H2,1-4H3,(H,31,35).
What are the key properties of N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 498.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138714306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).