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

C28H30F3N5O4 — CID 86296308

IUPACN-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-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@H]2CO)nc(N2CCOCC2)n1
InChIInChI=1S/C28H30F3N5O4/c1-18-5-6-21(32-26(38)19-3-2-4-20(13-19)28(29,30)31)14-23(18)24-15-25(36-9-12-40-17-22(36)16-37)34-27(33-24)35-7-10-39-11-8-35/h2-6,13-15,22,37H,7-12,16-17H2,1H3,(H,32,38)/t22-/m1/s1
InChIKeyWQOBMKLNZZRYPF-JOCHJYFZSA-N
MW557.57 g/mol
LogP3.76
Rot. Bonds6

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

N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86296308) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID86296308
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC NameN-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-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@H]2CO)nc(N2CCOCC2)n1
InChIInChI=1S/C28H30F3N5O4/c1-18-5-6-21(32-26(38)19-3-2-4-20(13-19)28(29,30)31)14-23(18)24-15-25(36-9-12-40-17-22(36)16-37)34-27(33-24)35-7-10-39-11-8-35/h2-6,13-15,22,37H,7-12,16-17H2,1H3,(H,32,38)/t22-/m1/s1
InChIKeyWQOBMKLNZZRYPF-JOCHJYFZSA-N
XLogP3.76
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 86296308) is N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-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@H]2CO)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WQOBMKLNZZRYPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-18-5-6-21(32-26(38)19-3-2-4-20(13-19)28(29,30)31)14-23(18)24-15-25(36-9-12-40-17-22(36)16-37)34-27(33-24)35-7-10-39-11-8-35/h2-6,13-15,22,37H,7-12,16-17H2,1H3,(H,32,38)/t22-/m1/s1.
What are the key properties of N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86296308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).