N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C26H21F3N6O3S — CID 91306101

IUPACN-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN(C(=O)CC(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCc1cccnc1
InChIInChI=1S/C26H21F3N6O3S/c1-34(23(36)12-26(27,28)29)17-4-5-19-18(11-17)32-25(35(19)10-8-16-3-2-9-30-13-16)33-24(37)22-7-6-21(39-22)20-14-31-15-38-20/h2-7,9,11,13-15H,8,10,12H2,1H3,(H,32,33,37)
InChIKeyZFSWDYZPWWMPBP-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.56
Rot. Bonds8

About N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 91306101) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID91306101
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC NameN-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN(C(=O)CC(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCc1cccnc1
InChIInChI=1S/C26H21F3N6O3S/c1-34(23(36)12-26(27,28)29)17-4-5-19-18(11-17)32-25(35(19)10-8-16-3-2-9-30-13-16)33-24(37)22-7-6-21(39-22)20-14-31-15-38-20/h2-7,9,11,13-15H,8,10,12H2,1H3,(H,32,33,37)
InChIKeyZFSWDYZPWWMPBP-UHFFFAOYSA-N
XLogP5.56
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 91306101) is N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CN(C(=O)CC(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCc1cccnc1.
What is the InChIKey of N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is ZFSWDYZPWWMPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-34(23(36)12-26(27,28)29)17-4-5-19-18(11-17)32-25(35(19)10-8-16-3-2-9-30-13-16)33-24(37)22-7-6-21(39-22)20-14-31-15-38-20/h2-7,9,11,13-15H,8,10,12H2,1H3,(H,32,33,37).
What are the key properties of N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[methyl(3,3,3-trifluoropropanoyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91306101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).