N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C21H23F3N4O — CID 10024171

IUPACN-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C21H23F3N4O/c1-13(2)28(3)20-26-17-10-9-16(12-18(17)27-20)25-19(29)11-6-14-4-7-15(8-5-14)21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyBAONEWWKELUVQJ-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.00
Rot. Bonds6

About N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 10024171) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID10024171
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC NameN-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C21H23F3N4O/c1-13(2)28(3)20-26-17-10-9-16(12-18(17)27-20)25-19(29)11-6-14-4-7-15(8-5-14)21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyBAONEWWKELUVQJ-UHFFFAOYSA-N
XLogP5.00
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dovitinib
CID 135398510
(2S)-2-{[(1S)-1-[4-(1H-1,3-benzodiazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648307
6-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyridine-3-carboxamide
CID 9978508
5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide
CID 10024175
N-[2-benzamido-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylbenzamide
CID 25190503
N-[2-[cyclopropyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143494
N-[2-[cyclopentyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143495
N-[2-[cyclohexyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143496
N-[2-[methyl(oxolan-3-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143497
N-[2-[(1-acetylpyrrolidin-3-yl)-methylamino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143498
N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143499
N-[2-[cyclohexyl(ethyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143500

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 10024171) is N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1.
What is the InChIKey of N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BAONEWWKELUVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-13(2)28(3)20-26-17-10-9-16(12-18(17)27-20)25-19(29)11-6-14-4-7-15(8-5-14)21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 404.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10024171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).