tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

C22H30F3N3O4 — CID 46931415

IUPACtert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-19(29)26-18-12-16(15-4-6-17(7-5-15)22(23,24)25)13-28(14-18)20(30)27-8-10-31-11-9-27/h4-7,16,18H,8-14H2,1-3H3,(H,26,29)
InChIKeyGXDLQVWPXNFCGE-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (PubChem CID 46931415) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
PubChem CID46931415
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-19(29)26-18-12-16(15-4-6-17(7-5-15)22(23,24)25)13-28(14-18)20(30)27-8-10-31-11-9-27/h4-7,16,18H,8-14H2,1-3H3,(H,26,29)
InChIKeyGXDLQVWPXNFCGE-UHFFFAOYSA-N
XLogP3.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (CID 46931415) is tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1.
What is the InChIKey of tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The InChIKey is GXDLQVWPXNFCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c1-21(2,3)32-19(29)26-18-12-16(15-4-6-17(7-5-15)22(23,24)25)13-28(14-18)20(30)27-8-10-31-11-9-27/h4-7,16,18H,8-14H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 46931415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).