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

C29H32F3N5O3 — CID 86296096

IUPACN-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC(C)(C)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H32F3N5O3/c1-19-7-8-22(33-26(38)20-5-4-6-21(15-20)29(30,31)32)16-23(19)24-17-25(37-11-14-40-28(2,3)18-37)35-27(34-24)36-9-12-39-13-10-36/h4-8,15-17H,9-14,18H2,1-3H3,(H,33,38)
InChIKeyYVIVLTLRRXEVQB-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.17
Rot. Bonds5

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

N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86296096) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID86296096
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC(C)(C)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H32F3N5O3/c1-19-7-8-22(33-26(38)20-5-4-6-21(15-20)29(30,31)32)16-23(19)24-17-25(37-11-14-40-28(2,3)18-37)35-27(34-24)36-9-12-39-13-10-36/h4-8,15-17H,9-14,18H2,1-3H3,(H,33,38)
InChIKeyYVIVLTLRRXEVQB-UHFFFAOYSA-N
XLogP5.17
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 86296096) is N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC(C)(C)C2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YVIVLTLRRXEVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-19-7-8-22(33-26(38)20-5-4-6-21(15-20)29(30,31)32)16-23(19)24-17-25(37-11-14-40-28(2,3)18-37)35-27(34-24)36-9-12-39-13-10-36/h4-8,15-17H,9-14,18H2,1-3H3,(H,33,38).
What are the key properties of N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86296096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).