tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C15H18ClF3IN3O2 — CID 58286977

IUPACtert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(I)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C15H18ClF3IN3O2/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)10-8-9(20)11(12(16)21-10)15(17,18)19/h8H,4-7H2,1-3H3
InChIKeyAJRAZUNOVLMDCS-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58286977) has the molecular formula C15H18ClF3IN3O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58286977
Molecular FormulaC15H18ClF3IN3O2
Molecular Weight491.68 g/mol
Exact Mass491.01
IUPAC Nametert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(I)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C15H18ClF3IN3O2/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)10-8-9(20)11(12(16)21-10)15(17,18)19/h8H,4-7H2,1-3H3
InChIKeyAJRAZUNOVLMDCS-UHFFFAOYSA-N
XLogP4.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930
tert-Butyl 7-chloro-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 10355702
Tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate
CID 20624363
4-(3-Chloro-5-methylpyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
CID 67380919
(4R,9aR)-6-Chloro-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 86760225
4-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 17968610
1-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
CID 20339551
(2S)-4-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 21109181
tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]carbamate
CID 23586362
tert-Butyl 4-(6-fluoropyridin-2-yl)piperazine-1-carboxylate
CID 24823919
tert-Butyl 4-(6-chloro-4-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylate
CID 46899906
4-(6-Chloro-4-difluoromethylpyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
CID 46899907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58286977) is tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(I)c(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AJRAZUNOVLMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3IN3O2/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)10-8-9(20)11(12(16)21-10)15(17,18)19/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58286977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).