N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide

C15H16F3N3O — CID 171777859

IUPACN-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@H](c1ccc2nc[nH]c2c1)C1CC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)6-5-13(22)21-14(9-1-2-9)10-3-4-11-12(7-10)20-8-19-11/h3-4,7-9,14H,1-2,5-6H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyVTOPATMKOZCUFH-AWEZNQCLSA-N
MW311.31 g/mol
LogP3.47
Rot. Bonds5

About N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide

N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide (PubChem CID 171777859) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide
PubChem CID171777859
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC NameN-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@H](c1ccc2nc[nH]c2c1)C1CC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)6-5-13(22)21-14(9-1-2-9)10-3-4-11-12(7-10)20-8-19-11/h3-4,7-9,14H,1-2,5-6H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyVTOPATMKOZCUFH-AWEZNQCLSA-N
XLogP3.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide (CID 171777859) is N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)N[C@H](c1ccc2nc[nH]c2c1)C1CC1.
What is the InChIKey of N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide?
The InChIKey is VTOPATMKOZCUFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)6-5-13(22)21-14(9-1-2-9)10-3-4-11-12(7-10)20-8-19-11/h3-4,7-9,14H,1-2,5-6H2,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide?
N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide has a molecular weight of 311.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 171777859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).