N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H28F3N5O3 — CID 86295665

IUPACN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC3(COC3)C2)n1
InChIInChI=1S/C28H28F3N5O3/c1-18-5-6-21(32-25(37)19-3-2-4-20(11-19)28(29,30)31)12-22(18)23-13-24(35-7-9-38-10-8-35)34-26(33-23)36-14-27(15-36)16-39-17-27/h2-6,11-13H,7-10,14-17H2,1H3,(H,32,37)
InChIKeyNHIDIWOUTDGPHN-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.40
Rot. Bonds5

About N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86295665) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID86295665
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC NameN-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC3(COC3)C2)n1
InChIInChI=1S/C28H28F3N5O3/c1-18-5-6-21(32-25(37)19-3-2-4-20(11-19)28(29,30)31)12-22(18)23-13-24(35-7-9-38-10-8-35)34-26(33-23)36-14-27(15-36)16-39-17-27/h2-6,11-13H,7-10,14-17H2,1H3,(H,32,37)
InChIKeyNHIDIWOUTDGPHN-UHFFFAOYSA-N
XLogP4.40
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 86295665) is N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC3(COC3)C2)n1.
What is the InChIKey of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NHIDIWOUTDGPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-18-5-6-21(32-25(37)19-3-2-4-20(11-19)28(29,30)31)12-22(18)23-13-24(35-7-9-38-10-8-35)34-26(33-23)36-14-27(15-36)16-39-17-27/h2-6,11-13H,7-10,14-17H2,1H3,(H,32,37).
What are the key properties of N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-morpholin-4-yl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86295665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).