N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H26F3N5O3 — CID 86295876

IUPACN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCCC2=O)n1
InChIInChI=1S/C27H26F3N5O3/c1-17-7-8-20(31-25(37)18-4-2-5-19(14-18)27(28,29)30)15-21(17)22-16-23(34-10-12-38-13-11-34)33-26(32-22)35-9-3-6-24(35)36/h2,4-5,7-8,14-16H,3,6,9-13H2,1H3,(H,31,37)
InChIKeyOFHHKPCWLMSMEO-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.69
Rot. Bonds5

About N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86295876) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID86295876
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCCC2=O)n1
InChIInChI=1S/C27H26F3N5O3/c1-17-7-8-20(31-25(37)18-4-2-5-19(14-18)27(28,29)30)15-21(17)22-16-23(34-10-12-38-13-11-34)33-26(32-22)35-9-3-6-24(35)36/h2,4-5,7-8,14-16H,3,6,9-13H2,1H3,(H,31,37)
InChIKeyOFHHKPCWLMSMEO-UHFFFAOYSA-N
XLogP4.69
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 86295876) is N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCCC2=O)n1.
What is the InChIKey of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OFHHKPCWLMSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-17-7-8-20(31-25(37)18-4-2-5-19(14-18)27(28,29)30)15-21(17)22-16-23(34-10-12-38-13-11-34)33-26(32-22)35-9-3-6-24(35)36/h2,4-5,7-8,14-16H,3,6,9-13H2,1H3,(H,31,37).
What are the key properties of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86295876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).