methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate

C21H21ClF3N3O3 — CID 60609862

IUPACmethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-20(30)17(13-5-3-2-4-6-13)27-19(29)14-7-9-28(10-8-14)18-16(22)11-15(12-26-18)21(23,24)25/h2-6,11-12,14,17H,7-10H2,1H3,(H,27,29)
InChIKeyFNGZBGXRGKKNFY-UHFFFAOYSA-N
MW455.86 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate

methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate (PubChem CID 60609862) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate
PubChem CID60609862
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Namemethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-20(30)17(13-5-3-2-4-6-13)27-19(29)14-7-9-28(10-8-14)18-16(22)11-15(12-26-18)21(23,24)25/h2-6,11-12,14,17H,7-10H2,1H3,(H,27,29)
InChIKeyFNGZBGXRGKKNFY-UHFFFAOYSA-N
XLogP4.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate (CID 60609862) is methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate?
The InChIKey is FNGZBGXRGKKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-31-20(30)17(13-5-3-2-4-6-13)27-19(29)14-7-9-28(10-8-14)18-16(22)11-15(12-26-18)21(23,24)25/h2-6,11-12,14,17H,7-10H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate?
methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate has a molecular weight of 455.86 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 60609862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).