1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C28H26F5N5O — CID 174685269

IUPAC1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cn(-c4cc(F)ccc4F)cn3)C2)CC1
InChIInChI=1S/C28H26F5N5O/c29-23-5-6-24(30)26(12-23)38-16-25(35-17-38)21-11-20(19-1-3-22(4-2-19)28(31,32)33)14-37(15-21)27(39)36-9-7-18(13-34)8-10-36/h1-6,12,16-18,20-21H,7-11,14-15H2
InChIKeyAGXAVHMDQLIFHF-UHFFFAOYSA-N
MW543.54 g/mol
LogP6.10
Rot. Bonds3

About 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 174685269) has the molecular formula C28H26F5N5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID174685269
Molecular FormulaC28H26F5N5O
Molecular Weight543.54 g/mol
Exact Mass543.21
IUPAC Name1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cn(-c4cc(F)ccc4F)cn3)C2)CC1
InChIInChI=1S/C28H26F5N5O/c29-23-5-6-24(30)26(12-23)38-16-25(35-17-38)21-11-20(19-1-3-22(4-2-19)28(31,32)33)14-37(15-21)27(39)36-9-7-18(13-34)8-10-36/h1-6,12,16-18,20-21H,7-11,14-15H2
InChIKeyAGXAVHMDQLIFHF-UHFFFAOYSA-N
XLogP6.10
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174606600
[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 175268505
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
[3-[1-(3-chlorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 175265929
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241452
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
CID 143810846
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382651
1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145
[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 174621556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 174685269) is 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cn(-c4cc(F)ccc4F)cn3)C2)CC1.
What is the InChIKey of 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is AGXAVHMDQLIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N5O/c29-23-5-6-24(30)26(12-23)38-16-25(35-17-38)21-11-20(19-1-3-22(4-2-19)28(31,32)33)14-37(15-21)27(39)36-9-7-18(13-34)8-10-36/h1-6,12,16-18,20-21H,7-11,14-15H2.
What are the key properties of 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 543.54 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 174685269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).