methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate

C17H17ClF3N3O3 — CID 24620961

IUPACmethyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N3O3/c1-26-16(25)12-2-7-27-14(12)10-23-3-5-24(6-4-23)15-13(18)8-11(9-22-15)17(19,20)21/h2,7-9H,3-6,10H2,1H3
InChIKeyGBPNTRBTLMQHHS-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.46
Rot. Bonds4

About methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate

methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 24620961) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID24620961
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Namemethyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N3O3/c1-26-16(25)12-2-7-27-14(12)10-23-3-5-24(6-4-23)15-13(18)8-11(9-22-15)17(19,20)21/h2,7-9H,3-6,10H2,1H3
InChIKeyGBPNTRBTLMQHHS-UHFFFAOYSA-N
XLogP3.46
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 47028641
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 24565785
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27214639
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24585672
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 27208040
methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
CID 38069497
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27208064
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55559992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate (CID 24620961) is methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is GBPNTRBTLMQHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-26-16(25)12-2-7-27-14(12)10-23-3-5-24(6-4-23)15-13(18)8-11(9-22-15)17(19,20)21/h2,7-9H,3-6,10H2,1H3.
What are the key properties of methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 403.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 24620961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).