2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde

C27H32F3N7O — CID 87067799

IUPAC2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3cnc(N4CCCC(C(F)(F)F)C4)nc3)CC2)n1
InChIInChI=1S/C27H32F3N7O/c1-19-14-20(2)37(33-19)25(18-38)35-12-10-34(11-13-35)24-8-4-3-7-23(24)21-15-31-26(32-16-21)36-9-5-6-22(17-36)27(28,29)30/h3-4,7-8,14-16,18,22,25H,5-6,9-13,17H2,1-2H3
InChIKeyUBVYHCQLUHHYHM-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.26
Rot. Bonds6

About 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde

2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87067799) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87067799
Molecular FormulaC27H32F3N7O
Molecular Weight527.60 g/mol
Exact Mass527.26
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3cnc(N4CCCC(C(F)(F)F)C4)nc3)CC2)n1
InChIInChI=1S/C27H32F3N7O/c1-19-14-20(2)37(33-19)25(18-38)35-12-10-34(11-13-35)24-8-4-3-7-23(24)21-15-31-26(32-16-21)36-9-5-6-22(17-36)27(28,29)30/h3-4,7-8,14-16,18,22,25H,5-6,9-13,17H2,1-2H3
InChIKeyUBVYHCQLUHHYHM-UHFFFAOYSA-N
XLogP4.26
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde (CID 87067799) is 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde is Cc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3cnc(N4CCCC(C(F)(F)F)C4)nc3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is UBVYHCQLUHHYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-19-14-20(2)37(33-19)25(18-38)35-12-10-34(11-13-35)24-8-4-3-7-23(24)21-15-31-26(32-16-21)36-9-5-6-22(17-36)27(28,29)30/h3-4,7-8,14-16,18,22,25H,5-6,9-13,17H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde?
2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 527.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87067799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).