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

C25H28F3N5O2 — CID 141241325

IUPAC1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3cc(C4CC4)[nH]n3)C2)CC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-5-3-17(4-6-21)19-11-20(23-12-22(30-31-23)18-1-2-18)15-33(14-19)24(34)32-9-7-16(13-29)8-10-32/h3-6,12,16,18-20H,1-2,7-11,14-15H2,(H,30,31)
InChIKeyIMTUERBACGGBSB-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.11
Rot. Bonds4

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

1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 141241325) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID141241325
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3cc(C4CC4)[nH]n3)C2)CC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-5-3-17(4-6-21)19-11-20(23-12-22(30-31-23)18-1-2-18)15-33(14-19)24(34)32-9-7-16(13-29)8-10-32/h3-6,12,16,18-20H,1-2,7-11,14-15H2,(H,30,31)
InChIKeyIMTUERBACGGBSB-UHFFFAOYSA-N
XLogP5.11
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 141241325) is 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)N2CC(c3ccc(OC(F)(F)F)cc3)CC(c3cc(C4CC4)[nH]n3)C2)CC1.
What is the InChIKey of 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is IMTUERBACGGBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-5-3-17(4-6-21)19-11-20(23-12-22(30-31-23)18-1-2-18)15-33(14-19)24(34)32-9-7-16(13-29)8-10-32/h3-6,12,16,18-20H,1-2,7-11,14-15H2,(H,30,31).
What are the key properties of 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 487.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 141241325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).