1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one

C27H25F2N3O2 — CID 112836732

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H25F2N3O2/c28-19-10-11-25(22(29)18-19)34-21-14-16-31(17-15-21)27(33)13-12-26-30-23-8-4-5-9-24(23)32(26)20-6-2-1-3-7-20/h1-11,18,21H,12-17H2
InChIKeyMWWYJPZFTNRYEY-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.31
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one (PubChem CID 112836732) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
PubChem CID112836732
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H25F2N3O2/c28-19-10-11-25(22(29)18-19)34-21-14-16-31(17-15-21)27(33)13-12-26-30-23-8-4-5-9-24(23)32(26)20-6-2-1-3-7-20/h1-11,18,21H,12-17H2
InChIKeyMWWYJPZFTNRYEY-UHFFFAOYSA-N
XLogP5.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 112836711
3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 119414087
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 112836774
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119538394
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
1-[(2R)-2-ethylpiperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 52894444
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 3904421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one (CID 112836732) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one is O=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The InChIKey is MWWYJPZFTNRYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c28-19-10-11-25(22(29)18-19)34-21-14-16-31(17-15-21)27(33)13-12-26-30-23-8-4-5-9-24(23)32(26)20-6-2-1-3-7-20/h1-11,18,21H,12-17H2.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one has a molecular weight of 461.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 112836732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).