1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C25H30F3N5O2 — CID 141241456

IUPAC1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)c1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)[nH]n1
InChIInChI=1S/C25H30F3N5O2/c1-16(2)22-12-23(31-30-22)20-11-19(18-3-5-21(6-4-18)35-25(26,27)28)14-33(15-20)24(34)32-9-7-17(13-29)8-10-32/h3-6,12,16-17,19-20H,7-11,14-15H2,1-2H3,(H,30,31)
InChIKeyBNTDROBNZBJOOI-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.36
Rot. Bonds4

About 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 141241456) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID141241456
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)c1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)[nH]n1
InChIInChI=1S/C25H30F3N5O2/c1-16(2)22-12-23(31-30-22)20-11-19(18-3-5-21(6-4-18)35-25(26,27)28)14-33(15-20)24(34)32-9-7-17(13-29)8-10-32/h3-6,12,16-17,19-20H,7-11,14-15H2,1-2H3,(H,30,31)
InChIKeyBNTDROBNZBJOOI-UHFFFAOYSA-N
XLogP5.36
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 141241587
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-[3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241362
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
[3-(4-ethylphenyl)-5-(3-propan-2-yloxy-1H-pyrazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141402706
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
CID 143810846

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 141241456) is 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is CC(C)c1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)[nH]n1.
What is the InChIKey of 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is BNTDROBNZBJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16(2)22-12-23(31-30-22)20-11-19(18-3-5-21(6-4-18)35-25(26,27)28)14-33(15-20)24(34)32-9-7-17(13-29)8-10-32/h3-6,12,16-17,19-20H,7-11,14-15H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 141241456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).