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

C25H30F3N5O2 — CID 141241410

IUPAC1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCOCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n[nH]1
InChIInChI=1S/C25H30F3N5O2/c1-35-11-8-22-13-23(31-30-22)20-12-19(18-2-4-21(5-3-18)25(26,27)28)15-33(16-20)24(34)32-9-6-17(14-29)7-10-32/h2-5,13,17,19-20H,6-12,15-16H2,1H3,(H,30,31)
InChIKeyUOMZJZPWTSPESV-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.55
Rot. Bonds5

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

1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 141241410) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID141241410
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCOCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n[nH]1
InChIInChI=1S/C25H30F3N5O2/c1-35-11-8-22-13-23(31-30-22)20-12-19(18-2-4-21(5-3-18)25(26,27)28)15-33(16-20)24(34)32-9-6-17(14-29)7-10-32/h2-5,13,17,19-20H,6-12,15-16H2,1H3,(H,30,31)
InChIKeyUOMZJZPWTSPESV-UHFFFAOYSA-N
XLogP4.55
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 141241410) is 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is COCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n[nH]1.
What is the InChIKey of 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is UOMZJZPWTSPESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-35-11-8-22-13-23(31-30-22)20-12-19(18-2-4-21(5-3-18)25(26,27)28)15-33(16-20)24(34)32-9-6-17(14-29)7-10-32/h2-5,13,17,19-20H,6-12,15-16H2,1H3,(H,30,31).
What are the key properties of 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 141241410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).