tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C58H60F6N10O4 — CID 158270689

IUPACtert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3-c2ccccc2)CC1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3N5O3.C26H24F3N5O.CH4/c1-30(2,3)42-29(41)38-16-14-37(15-17-38)20-21-12-13-26-25(18-21)35-28(39(26)24-10-5-4-6-11-24)36-27(40)22-8-7-9-23(19-22)31(32,33)34;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,36,40);1-10,15-16,30H,11-14,17H2,(H,31,32,35);1H4
InChIKeyGIZKDXDXXQBPSE-UHFFFAOYSA-N
MW1075.17 g/mol
LogP11.69
Rot. Bonds10

About tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 158270689) has the molecular formula C58H60F6N10O4 and a molecular weight of 1075.17 g/mol. Its IUPAC name is tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nametert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID158270689
Molecular FormulaC58H60F6N10O4
Molecular Weight1075.17 g/mol
Exact Mass1074.47
IUPAC Nametert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3-c2ccccc2)CC1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3N5O3.C26H24F3N5O.CH4/c1-30(2,3)42-29(41)38-16-14-37(15-17-38)20-21-12-13-26-25(18-21)35-28(39(26)24-10-5-4-6-11-24)36-27(40)22-8-7-9-23(19-22)31(32,33)34;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,36,40);1-10,15-16,30H,11-14,17H2,(H,31,32,35);1H4
InChIKeyGIZKDXDXXQBPSE-UHFFFAOYSA-N
XLogP11.69
TPSA141.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.17
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(2-trifluoromethyl-1H-benzoimidazol-5-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380681
Irak4-IN-16
CID 10227557
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-(4-methyl-3-(1-(6-(2-(4-methylpiperazin-1-yl)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949974
N-(4-methyl-3-(1-(6-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949976
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 66728791
N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699657
N-[5-methyl-1-[3-(prop-2-enoylamino)propyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700006
N-[5-methyl-1-[(1R,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700165
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72703789
N-[5-methyl-1-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118119835
N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 158270689) is tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3-c2ccccc2)CC1.O=C(Nc1nc2cc(CN3CCNCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GIZKDXDXXQBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3.C26H24F3N5O.CH4/c1-30(2,3)42-29(41)38-16-14-37(15-17-38)20-21-12-13-26-25(18-21)35-28(39(26)24-10-5-4-6-11-24)36-27(40)22-8-7-9-23(19-22)31(32,33)34;27-26(28,29)20-6-4-5-19(16-20)24(35)32-25-31-22-15-18(17-33-13-11-30-12-14-33)9-10-23(22)34(25)21-7-2-1-3-8-21;/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,36,40);1-10,15-16,30H,11-14,17H2,(H,31,32,35);1H4.
What are the key properties of tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1075.17 g/mol, XLogP of 11.69, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;methane;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).