N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 91388363

IUPACN-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1N(c1ccncn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H30F3N7O2/c1-20-7-8-23(18-28(20)42(29-9-12-36-19-37-29)31-39-26-5-3-4-6-27(26)40-31)38-30(43)21-15-22(32(33,34)35)17-25(16-21)44-24-10-13-41(2)14-11-24/h3-9,12,15-19,24H,10-11,13-14H2,1-2H3,(H,38,43)(H,39,40)
InChIKeyBCNTZCXAZXKKPE-UHFFFAOYSA-N
MW601.63 g/mol
LogP6.88
Rot. Bonds7

About N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 91388363) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID91388363
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC NameN-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1N(c1ccncn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H30F3N7O2/c1-20-7-8-23(18-28(20)42(29-9-12-36-19-37-29)31-39-26-5-3-4-6-27(26)40-31)38-30(43)21-15-22(32(33,34)35)17-25(16-21)44-24-10-13-41(2)14-11-24/h3-9,12,15-19,24H,10-11,13-14H2,1-2H3,(H,38,43)(H,39,40)
InChIKeyBCNTZCXAZXKKPE-UHFFFAOYSA-N
XLogP6.88
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Methylamino)pyrimidine 58
CID 16108997
2-(Methylamino)pyrimidine 52
CID 23646931
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881516
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881563
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
US10087188, Example 172
CID 121455794
4-[2-anilino-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]benzamide
CID 137649794
3-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11068509

Frequently Asked Questions

What is the IUPAC name of N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 91388363) is N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1N(c1ccncn1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is BCNTZCXAZXKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-20-7-8-23(18-28(20)42(29-9-12-36-19-37-29)31-39-26-5-3-4-6-27(26)40-31)38-30(43)21-15-22(32(33,34)35)17-25(16-21)44-24-10-13-41(2)14-11-24/h3-9,12,15-19,24H,10-11,13-14H2,1-2H3,(H,38,43)(H,39,40).
What are the key properties of N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1H-benzimidazol-2-yl(pyrimidin-4-yl)amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91388363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).