(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide

C18H16F3N5O — CID 118938169

IUPAC(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1=CC=C1)N(C)CC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13/h3-8,11H,10H2,1-2H3,(H,23,24,27)/t11-/m1/s1
InChIKeyNIWHDLMPJPBWLW-LLVKDONJSA-N
MW375.35 g/mol
LogP3.14
Rot. Bonds5

About (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide

(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide (PubChem CID 118938169) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
PubChem CID118938169
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1=CC=C1)N(C)CC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13/h3-8,11H,10H2,1-2H3,(H,23,24,27)/t11-/m1/s1
InChIKeyNIWHDLMPJPBWLW-LLVKDONJSA-N
XLogP3.14
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The IUPAC name of (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide (CID 118938169) is (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide is C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1=CC=C1)N(C)CC(F)(F)F.
What is the InChIKey of (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
The InChIKey is NIWHDLMPJPBWLW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-11(25(2)10-18(19,20)21)16(27)24-17-23-14-7-6-12(9-22)8-15(14)26(17)13-4-3-5-13/h3-8,11H,10H2,1-2H3,(H,23,24,27)/t11-/m1/s1.
What are the key properties of (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide?
(2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide has a molecular weight of 375.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-cyano-1-(cyclobutadienyl)benzimidazol-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide is sourced from PubChem (CID 118938169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).