N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

C28H28F3N7O3 — CID 46881544

IUPACN-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-8-7-24(36-27)38-10-9-32-25(38)19-3-2-4-21(15-19)35-26(40)20-5-6-23(22(16-20)28(29,30)31)37-11-13-41-14-12-37/h2-10,15-16,18,39H,11-14,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1
InChIKeyYFYPYSKTFYXJOA-SFHVURJKSA-N
MW567.57 g/mol
LogP4.23
Rot. Bonds8

About N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 46881544) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID46881544
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC NameN-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-8-7-24(36-27)38-10-9-32-25(38)19-3-2-4-21(15-19)35-26(40)20-5-6-23(22(16-20)28(29,30)31)37-11-13-41-14-12-37/h2-10,15-16,18,39H,11-14,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1
InChIKeyYFYPYSKTFYXJOA-SFHVURJKSA-N
XLogP4.23
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 46881544) is N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is YFYPYSKTFYXJOA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-8-7-24(36-27)38-10-9-32-25(38)19-3-2-4-21(15-19)35-26(40)20-5-6-23(22(16-20)28(29,30)31)37-11-13-41-14-12-37/h2-10,15-16,18,39H,11-14,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1.
What are the key properties of N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 567.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46881544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).