3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

C22H23F3N4O2 — CID 130366146

IUPAC3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1)N1CCC(O)CC1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)15-5-3-4-14(12-15)19(13-20(31)29-10-8-16(30)9-11-29)28-21-26-17-6-1-2-7-18(17)27-21/h1-7,12,16,19,30H,8-11,13H2,(H2,26,27,28)
InChIKeyHDZYAYHXNWSTDY-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.11
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 130366146) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID130366146
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1)N1CCC(O)CC1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)15-5-3-4-14(12-15)19(13-20(31)29-10-8-16(30)9-11-29)28-21-26-17-6-1-2-7-18(17)27-21/h1-7,12,16,19,30H,8-11,13H2,(H2,26,27,28)
InChIKeyHDZYAYHXNWSTDY-UHFFFAOYSA-N
XLogP4.11
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-ylamino)-N-(2-methoxyethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366239
2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 130366252
2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 130366218
2-(1H-benzimidazol-2-ylamino)-N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 130366151
3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 137499349
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166
N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366067
[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid
CID 154632175

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 130366146) is 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is O=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1)N1CCC(O)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HDZYAYHXNWSTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-22(24,25)15-5-3-4-14(12-15)19(13-20(31)29-10-8-16(30)9-11-29)28-21-26-17-6-1-2-7-18(17)27-21/h1-7,12,16,19,30H,8-11,13H2,(H2,26,27,28).
What are the key properties of 3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?
3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 432.45 g/mol, XLogP of 4.11, 5 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)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 130366146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).