tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

C23H34ClF3N4O2 — CID 59252245

IUPACtert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O2/c1-22(2,3)33-21(32)29-18-6-4-16(5-7-18)8-9-30-10-12-31(13-11-30)20-19(24)14-17(15-28-20)23(25,26)27/h14-16,18H,4-13H2,1-3H3,(H,29,32)
InChIKeyUHTBBZQTVDPMIW-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 59252245) has the molecular formula C23H34ClF3N4O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID59252245
Molecular FormulaC23H34ClF3N4O2
Molecular Weight491.00 g/mol
Exact Mass490.23
IUPAC Nametert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O2/c1-22(2,3)33-21(32)29-18-6-4-16(5-7-18)8-9-30-10-12-31(13-11-30)20-19(24)14-17(15-28-20)23(25,26)27/h14-16,18H,4-13H2,1-3H3,(H,29,32)
InChIKeyUHTBBZQTVDPMIW-UHFFFAOYSA-N
XLogP5.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 59252245) is tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is UHTBBZQTVDPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N4O2/c1-22(2,3)33-21(32)29-18-6-4-16(5-7-18)8-9-30-10-12-31(13-11-30)20-19(24)14-17(15-28-20)23(25,26)27/h14-16,18H,4-13H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 491.00 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 59252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).