3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

C24H31F4N5O3 — CID 163294657

IUPAC3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1.COc1cc(-c2cc(C=O)[nH]n2)c(F)cn1
InChIInChI=1S/C14H23F3N2O.C10H8FN3O2/c1-19-8-6-10(7-9-19)13(20)18-12-4-2-11(3-5-12)14(15,16)17;1-16-10-3-7(8(11)4-12-10)9-2-6(5-15)13-14-9/h10-12H,2-9H2,1H3,(H,18,20);2-5H,1H3,(H,13,14)
InChIKeyQHUWDLASDFUYJW-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.00
Rot. Bonds5

About 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (PubChem CID 163294657) has the molecular formula C24H31F4N5O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
PubChem CID163294657
Molecular FormulaC24H31F4N5O3
Molecular Weight513.54 g/mol
Exact Mass513.24
IUPAC Name3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1.COc1cc(-c2cc(C=O)[nH]n2)c(F)cn1
InChIInChI=1S/C14H23F3N2O.C10H8FN3O2/c1-19-8-6-10(7-9-19)13(20)18-12-4-2-11(3-5-12)14(15,16)17;1-16-10-3-7(8(11)4-12-10)9-2-6(5-15)13-14-9/h10-12H,2-9H2,1H3,(H,18,20);2-5H,1H3,(H,13,14)
InChIKeyQHUWDLASDFUYJW-UHFFFAOYSA-N
XLogP4.00
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (CID 163294657) is 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is CN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1.COc1cc(-c2cc(C=O)[nH]n2)c(F)cn1.
What is the InChIKey of 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The InChIKey is QHUWDLASDFUYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O.C10H8FN3O2/c1-19-8-6-10(7-9-19)13(20)18-12-4-2-11(3-5-12)14(15,16)17;1-16-10-3-7(8(11)4-12-10)9-2-6(5-15)13-14-9/h10-12H,2-9H2,1H3,(H,18,20);2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 163294657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).