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

C60H52F6N14O4 — CID 87761922

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.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/2C30H26F3N7O2/c2*1-19-9-10-22(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*2-10,15-18H,11-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyNZOBNQWZNRZUHJ-UHFFFAOYSA-N
MW1147.16 g/mol
LogP11.95
Rot. Bonds12

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 87761922) has the molecular formula C60H52F6N14O4 and a molecular weight of 1147.16 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 CID87761922
Molecular FormulaC60H52F6N14O4
Molecular Weight1147.16 g/mol
Exact Mass1146.42
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.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/2C30H26F3N7O2/c2*1-19-9-10-22(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*2-10,15-18H,11-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyNZOBNQWZNRZUHJ-UHFFFAOYSA-N
XLogP11.95
TPSA194.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.16
LogP ≤ 511.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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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 87761922) 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.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 NZOBNQWZNRZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26F3N7O2/c2*1-19-9-10-22(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*2-10,15-18H,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 1147.16 g/mol, XLogP of 11.95, 12 rotatable bonds, 4 hydrogen bond donors, and 16 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 87761922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).