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

C26H32F3N5O2 — CID 141241388

IUPAC1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)(C)c1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)[nH]n1
InChIInChI=1S/C26H32F3N5O2/c1-25(2,3)23-13-22(31-32-23)20-12-19(18-4-6-21(7-5-18)36-26(27,28)29)15-34(16-20)24(35)33-10-8-17(14-30)9-11-33/h4-7,13,17,19-20H,8-12,15-16H2,1-3H3,(H,31,32)
InChIKeyDFOWFNHZBCJERI-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.53
Rot. Bonds3

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

1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 141241388) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID141241388
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)(C)c1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)[nH]n1
InChIInChI=1S/C26H32F3N5O2/c1-25(2,3)23-13-22(31-32-23)20-12-19(18-4-6-21(7-5-18)36-26(27,28)29)15-34(16-20)24(35)33-10-8-17(14-30)9-11-33/h4-7,13,17,19-20H,8-12,15-16H2,1-3H3,(H,31,32)
InChIKeyDFOWFNHZBCJERI-UHFFFAOYSA-N
XLogP5.53
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241456
(4-aminopiperidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 141241587
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
[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-[3-(2-aminopropan-2-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 141241347
[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
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 141241388) is 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is CC(C)(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-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is DFOWFNHZBCJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-25(2,3)23-13-22(31-32-23)20-12-19(18-4-6-21(7-5-18)36-26(27,28)29)15-34(16-20)24(35)33-10-8-17(14-30)9-11-33/h4-7,13,17,19-20H,8-12,15-16H2,1-3H3,(H,31,32).
What are the key properties of 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 503.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 141241388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).