tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

C27H28ClF6N5O5 — CID 118040903

IUPACtert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28ClF6N5O5/c1-25(2,3)39(24(43)44)19(17-6-4-5-7-18(17)26(29,30)31)12-35-21(41)14-38-23(42)37(13-20(40)27(32,33)34)22(36-38)15-8-10-16(28)11-9-15/h4-11,19-20,40H,12-14H2,1-3H3,(H,35,41)(H,43,44)/t19?,20-/m0/s1
InChIKeyLEXOUBIQQIXTAA-ANYOKISRSA-N
MW651.99 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 118040903) has the molecular formula C27H28ClF6N5O5 and a molecular weight of 651.99 g/mol. Its IUPAC name is tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID118040903
Molecular FormulaC27H28ClF6N5O5
Molecular Weight651.99 g/mol
Exact Mass651.17
IUPAC Nametert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28ClF6N5O5/c1-25(2,3)39(24(43)44)19(17-6-4-5-7-18(17)26(29,30)31)12-35-21(41)14-38-23(42)37(13-20(40)27(32,33)34)22(36-38)15-8-10-16(28)11-9-15/h4-11,19-20,40H,12-14H2,1-3H3,(H,35,41)(H,43,44)/t19?,20-/m0/s1
InChIKeyLEXOUBIQQIXTAA-ANYOKISRSA-N
XLogP4.94
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.99
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 118040903) is tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is LEXOUBIQQIXTAA-ANYOKISRSA-N. The full InChI is InChI=1S/C27H28ClF6N5O5/c1-25(2,3)39(24(43)44)19(17-6-4-5-7-18(17)26(29,30)31)12-35-21(41)14-38-23(42)37(13-20(40)27(32,33)34)22(36-38)15-8-10-16(28)11-9-15/h4-11,19-20,40H,12-14H2,1-3H3,(H,35,41)(H,43,44)/t19?,20-/m0/s1.
What are the key properties of tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 651.99 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 118040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).