N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C31H33F3N8O2 — CID 58973087

IUPACN-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(N2CCC(N3CCOCC3)CC2)ncn1
InChIInChI=1S/C31H33F3N8O2/c1-21-5-6-24(38-29(43)22-3-2-4-23(17-22)31(32,33)34)18-26(21)39-30-35-9-12-42(30)28-19-27(36-20-37-28)41-10-7-25(8-11-41)40-13-15-44-16-14-40/h2-6,9,12,17-20,25H,7-8,10-11,13-16H2,1H3,(H,35,39)(H,38,43)
InChIKeyKNSIENYDBLUJPR-UHFFFAOYSA-N
MW606.65 g/mol
LogP5.29
Rot. Bonds7

About N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58973087) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58973087
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC NameN-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(N2CCC(N3CCOCC3)CC2)ncn1
InChIInChI=1S/C31H33F3N8O2/c1-21-5-6-24(38-29(43)22-3-2-4-23(17-22)31(32,33)34)18-26(21)39-30-35-9-12-42(30)28-19-27(36-20-37-28)41-10-7-25(8-11-41)40-13-15-44-16-14-40/h2-6,9,12,17-20,25H,7-8,10-11,13-16H2,1H3,(H,35,39)(H,38,43)
InChIKeyKNSIENYDBLUJPR-UHFFFAOYSA-N
XLogP5.29
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58973087) is N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(N2CCC(N3CCOCC3)CC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KNSIENYDBLUJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-21-5-6-24(38-29(43)22-3-2-4-23(17-22)31(32,33)34)18-26(21)39-30-35-9-12-42(30)28-19-27(36-20-37-28)41-10-7-25(8-11-41)40-13-15-44-16-14-40/h2-6,9,12,17-20,25H,7-8,10-11,13-16H2,1H3,(H,35,39)(H,38,43).
What are the key properties of N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 606.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).