tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate

C17H20ClF3N4O2 — CID 23586362

IUPACtert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)CC1
InChIInChI=1S/C17H20ClF3N4O2/c1-16(2,3)27-15(26)23-10-4-6-25(7-5-10)13-8-12(17(19,20)21)11(9-22)14(18)24-13/h8,10H,4-7H2,1-3H3,(H,23,26)
InChIKeyIYMTXHKFAJCPJC-UHFFFAOYSA-N
MW404.82 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 23586362) has the molecular formula C17H20ClF3N4O2 and a molecular weight of 404.82 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID23586362
Molecular FormulaC17H20ClF3N4O2
Molecular Weight404.82 g/mol
Exact Mass404.12
IUPAC Nametert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)CC1
InChIInChI=1S/C17H20ClF3N4O2/c1-16(2,3)27-15(26)23-10-4-6-25(7-5-10)13-8-12(17(19,20)21)11(9-22)14(18)24-13/h8,10H,4-7H2,1-3H3,(H,23,26)
InChIKeyIYMTXHKFAJCPJC-UHFFFAOYSA-N
XLogP4.12
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 23586362) is tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)c(C#N)c(Cl)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is IYMTXHKFAJCPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O2/c1-16(2,3)27-15(26)23-10-4-6-25(7-5-10)13-8-12(17(19,20)21)11(9-22)14(18)24-13/h8,10H,4-7H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 404.82 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 23586362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).