N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C28H28F3N7O3 — CID 46881588

IUPACN-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-7-6-24(36-27)38-9-8-32-25(38)19-2-4-22(5-3-19)35-26(40)20-14-21(28(29,30)31)16-23(15-20)37-10-12-41-13-11-37/h2-9,14-16,18,39H,10-13,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1
InChIKeyXCQOHJYGSBLSOW-SFHVURJKSA-N
MW567.57 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 46881588) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
PubChem CID46881588
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC NameN-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-7-6-24(36-27)38-9-8-32-25(38)19-2-4-22(5-3-19)35-26(40)20-14-21(28(29,30)31)16-23(15-20)37-10-12-41-13-11-37/h2-9,14-16,18,39H,10-13,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1
InChIKeyXCQOHJYGSBLSOW-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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Related Compounds

5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide
CID 52913724
4-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]morpholin-3-one
CID 67109713
N-[4-[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 67110476
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
2-(2-cyanopropan-2-yl)-N-[3-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462501
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 58159674
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 44583657
1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea
CID 46224471
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472250
N-[3-[3-[hydroxy(methoxy)methyl]-2H-indazol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 91496237

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 46881588) is N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is XCQOHJYGSBLSOW-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-18(39)17-34-27-33-7-6-24(36-27)38-9-8-32-25(38)19-2-4-22(5-3-19)35-26(40)20-14-21(28(29,30)31)16-23(15-20)37-10-12-41-13-11-37/h2-9,14-16,18,39H,10-13,17H2,1H3,(H,35,40)(H,33,34,36)/t18-/m0/s1.
What are the key properties of N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(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-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46881588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).