2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide

C21H22ClF3N4O3 — CID 175148570

IUPAC2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide
SMILESCCC(=O)N(c1cc(C(N)=O)ccn1)C1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C21H22ClF3N4O3/c1-2-19(30)29(18-10-13(20(26)31)7-8-27-18)14-4-3-9-28(12-14)17-6-5-15(11-16(17)22)32-21(23,24)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H2,26,31)
InChIKeyOUJADFOAPUVSFQ-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.14
Rot. Bonds6

About 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide

2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide (PubChem CID 175148570) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide
PubChem CID175148570
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide
SMILESCCC(=O)N(c1cc(C(N)=O)ccn1)C1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C21H22ClF3N4O3/c1-2-19(30)29(18-10-13(20(26)31)7-8-27-18)14-4-3-9-28(12-14)17-6-5-15(11-16(17)22)32-21(23,24)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H2,26,31)
InChIKeyOUJADFOAPUVSFQ-UHFFFAOYSA-N
XLogP4.14
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide?
The IUPAC name of 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide (CID 175148570) is 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide?
The canonical SMILES for 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide is CCC(=O)N(c1cc(C(N)=O)ccn1)C1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1.
What is the InChIKey of 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide?
The InChIKey is OUJADFOAPUVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-2-19(30)29(18-10-13(20(26)31)7-8-27-18)14-4-3-9-28(12-14)17-6-5-15(11-16(17)22)32-21(23,24)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H2,26,31).
What are the key properties of 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide?
2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide is sourced from PubChem (CID 175148570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).