4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one

C19H27F3N4O3 — CID 70001388

IUPAC4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(OC[C@@H](O)CNC(CCC(F)(F)F)C3CCNCC3)c2[nH]1
InChIInChI=1S/C19H27F3N4O3/c20-19(21,22)7-4-14(12-5-8-23-9-6-12)24-10-13(27)11-29-16-3-1-2-15-17(16)26-18(28)25-15/h1-3,12-14,23-24,27H,4-11H2,(H2,25,26,28)/t13-,14?/m0/s1
InChIKeyUVWHAADPWBDFAS-LSLKUGRBSA-N
MW416.44 g/mol
LogP1.90
Rot. Bonds9

About 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one

4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 70001388) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID70001388
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(OC[C@@H](O)CNC(CCC(F)(F)F)C3CCNCC3)c2[nH]1
InChIInChI=1S/C19H27F3N4O3/c20-19(21,22)7-4-14(12-5-8-23-9-6-12)24-10-13(27)11-29-16-3-1-2-15-17(16)26-18(28)25-15/h1-3,12-14,23-24,27H,4-11H2,(H2,25,26,28)/t13-,14?/m0/s1
InChIKeyUVWHAADPWBDFAS-LSLKUGRBSA-N
XLogP1.90
TPSA102.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one (CID 70001388) is 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cccc(OC[C@@H](O)CNC(CCC(F)(F)F)C3CCNCC3)c2[nH]1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UVWHAADPWBDFAS-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c20-19(21,22)7-4-14(12-5-8-23-9-6-12)24-10-13(27)11-29-16-3-1-2-15-17(16)26-18(28)25-15/h1-3,12-14,23-24,27H,4-11H2,(H2,25,26,28)/t13-,14?/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 416.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70001388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).