N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H26F3N7O2 — CID 15949888

IUPACN-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C30H26F3N7O2/c1-19-9-10-22(36-28(41)20-5-4-6-21(15-20)30(31,32)33)16-24(19)38-29-37-23-7-2-3-8-25(23)40(29)27-17-26(34-18-35-27)39-11-13-42-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyGGEALBVZDVXUND-UHFFFAOYSA-N
MW573.58 g/mol
LogP5.98
Rot. Bonds6

About N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15949888) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID15949888
Molecular FormulaC30H26F3N7O2
Molecular Weight573.58 g/mol
Exact Mass573.21
IUPAC NameN-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C30H26F3N7O2/c1-19-9-10-22(36-28(41)20-5-4-6-21(15-20)30(31,32)33)16-24(19)38-29-37-23-7-2-3-8-25(23)40(29)27-17-26(34-18-35-27)39-11-13-42-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyGGEALBVZDVXUND-UHFFFAOYSA-N
XLogP5.98
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 15949888) is N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GGEALBVZDVXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c1-19-9-10-22(36-28(41)20-5-4-6-21(15-20)30(31,32)33)16-24(19)38-29-37-23-7-2-3-8-25(23)40(29)27-17-26(34-18-35-27)39-11-13-42-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,36,41)(H,37,38).
What are the key properties of N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-(6-morpholin-4-ylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15949888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).