2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde

C17H17F3N4O2 — CID 121404793

IUPAC2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)26-15-3-1-13(2-4-15)23-14-5-7-24(8-6-14)16-21-9-12(11-25)10-22-16/h1-4,9-11,14,23H,5-8H2
InChIKeyIJVMTBKPBTXHNH-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde

2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 121404793) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID121404793
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)26-15-3-1-13(2-4-15)23-14-5-7-24(8-6-14)16-21-9-12(11-25)10-22-16/h1-4,9-11,14,23H,5-8H2
InChIKeyIJVMTBKPBTXHNH-UHFFFAOYSA-N
XLogP3.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 121404769
N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-4-(trifluoromethoxy)benzamide
CID 122299773
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
formamide;(6-phenyl-3-pyridinyl)-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]methanone
CID 143880558
N-(3-cyclopropylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 64593461
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690
2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 121404786
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 91359113
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408
2-piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3537747
1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
CID 63909870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde (CID 121404793) is 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde is O=Cc1cnc(N2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is IJVMTBKPBTXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)26-15-3-1-13(2-4-15)23-14-5-7-24(8-6-14)16-21-9-12(11-25)10-22-16/h1-4,9-11,14,23H,5-8H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde?
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 366.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 121404793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).