tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate

C18H23ClF3N3O3 — CID 46262428

IUPACtert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N3O3/c1-17(2,3)28-16(27)24-11-6-8-25(9-7-11)15(26)23-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFGGYHSODSJZSJA-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 46262428) has the molecular formula C18H23ClF3N3O3 and a molecular weight of 421.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
PubChem CID46262428
Molecular FormulaC18H23ClF3N3O3
Molecular Weight421.85 g/mol
Exact Mass421.14
IUPAC Nametert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N3O3/c1-17(2,3)28-16(27)24-11-6-8-25(9-7-11)15(26)23-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFGGYHSODSJZSJA-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate (CID 46262428) is tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is FGGYHSODSJZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O3/c1-17(2,3)28-16(27)24-11-6-8-25(9-7-11)15(26)23-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 421.85 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 46262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).