3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide

C18H17F3N4O2 — CID 137499349

IUPAC3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-16(26)10-15(11-5-4-6-12(9-11)27-18(19,20)21)25-17-23-13-7-2-3-8-14(13)24-17/h2-9,15H,10H2,1H3,(H,22,26)(H2,23,24,25)
InChIKeyJTGMKZJXGOHQSA-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.75
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide

3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide (PubChem CID 137499349) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
PubChem CID137499349
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-16(26)10-15(11-5-4-6-12(9-11)27-18(19,20)21)25-17-23-13-7-2-3-8-14(13)24-17/h2-9,15H,10H2,1H3,(H,22,26)(H2,23,24,25)
InChIKeyJTGMKZJXGOHQSA-UHFFFAOYSA-N
XLogP3.75
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide (CID 137499349) is 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide is CNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is JTGMKZJXGOHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-22-16(26)10-15(11-5-4-6-12(9-11)27-18(19,20)21)25-17-23-13-7-2-3-8-14(13)24-17/h2-9,15H,10H2,1H3,(H,22,26)(H2,23,24,25).
What are the key properties of 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide?
3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 378.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 137499349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).