tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate

C25H28ClF3N4O5 — CID 118548166

IUPACtert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(OC(F)(F)F)c1)[C@H](NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClF3N4O5/c1-24(2,3)38-23(36)32-21(16-5-4-6-18(13-16)37-25(27,28)29)20(15-7-9-17(26)10-8-15)31-22(35)33-12-11-30-19(34)14-33/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21+/m1/s1
InChIKeyOZVARGVXRNARFU-RTWAWAEBSA-N
MW556.97 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate

tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate (PubChem CID 118548166) has the molecular formula C25H28ClF3N4O5 and a molecular weight of 556.97 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate
PubChem CID118548166
Molecular FormulaC25H28ClF3N4O5
Molecular Weight556.97 g/mol
Exact Mass556.17
IUPAC Nametert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(OC(F)(F)F)c1)[C@H](NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClF3N4O5/c1-24(2,3)38-23(36)32-21(16-5-4-6-18(13-16)37-25(27,28)29)20(15-7-9-17(26)10-8-15)31-22(35)33-12-11-30-19(34)14-33/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21+/m1/s1
InChIKeyOZVARGVXRNARFU-RTWAWAEBSA-N
XLogP4.69
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.97
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate (CID 118548166) is tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1cccc(OC(F)(F)F)c1)[C@H](NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate?
The InChIKey is OZVARGVXRNARFU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28ClF3N4O5/c1-24(2,3)38-23(36)32-21(16-5-4-6-18(13-16)37-25(27,28)29)20(15-7-9-17(26)10-8-15)31-22(35)33-12-11-30-19(34)14-33/h4-10,13,20-21H,11-12,14H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate has a molecular weight of 556.97 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 118548166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).