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

C19H25ClF3N3O3 — CID 112791603

IUPACmethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)OC
InChIInChI=1S/C19H25ClF3N3O3/c1-4-11(2)15(18(28)29-3)25-17(27)12-5-7-26(8-6-12)16-14(20)9-13(10-24-16)19(21,22)23/h9-12,15H,4-8H2,1-3H3,(H,25,27)
InChIKeyFVRXBXAWKUPFFL-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.67
Rot. Bonds6

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

methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate (PubChem CID 112791603) has the molecular formula C19H25ClF3N3O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate
PubChem CID112791603
Molecular FormulaC19H25ClF3N3O3
Molecular Weight435.87 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)OC
InChIInChI=1S/C19H25ClF3N3O3/c1-4-11(2)15(18(28)29-3)25-17(27)12-5-7-26(8-6-12)16-14(20)9-13(10-24-16)19(21,22)23/h9-12,15H,4-8H2,1-3H3,(H,25,27)
InChIKeyFVRXBXAWKUPFFL-UHFFFAOYSA-N
XLogP3.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 24680931
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 51153994
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794869
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272845
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R)-2-(dimethylamino)-1-phenylethyl]piperidine-4-carboxamide
CID 30261332
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)piperidine-4-carboxamide
CID 9210826
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 55877040
N-(1-carbamoylcyclopropyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 71852720
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119453373
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate (CID 112791603) is methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)OC.
What is the InChIKey of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate?
The InChIKey is FVRXBXAWKUPFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O3/c1-4-11(2)15(18(28)29-3)25-17(27)12-5-7-26(8-6-12)16-14(20)9-13(10-24-16)19(21,22)23/h9-12,15H,4-8H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate?
methyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-3-methylpentanoate has a molecular weight of 435.87 g/mol, XLogP of 3.67, 6 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]-3-methylpentanoate is sourced from PubChem (CID 112791603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).