tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate

C26H27Cl3F3N5O5 — CID 56848553

IUPACtert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl3F3N5O5/c1-25(2,3)42-23(40)34-18(16-5-4-6-17(28)21(16)29)11-33-20(39)13-37-24(41)36(12-19(38)26(30,31)32)22(35-37)14-7-9-15(27)10-8-14/h4-10,18-19,38H,11-13H2,1-3H3,(H,33,39)(H,34,40)/t18?,19-/m0/s1
InChIKeyKBODRITWGFLAIN-GGYWPGCISA-N
MW652.89 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate

tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate (PubChem CID 56848553) has the molecular formula C26H27Cl3F3N5O5 and a molecular weight of 652.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate
PubChem CID56848553
Molecular FormulaC26H27Cl3F3N5O5
Molecular Weight652.89 g/mol
Exact Mass651.10
IUPAC Nametert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl3F3N5O5/c1-25(2,3)42-23(40)34-18(16-5-4-6-17(28)21(16)29)11-33-20(39)13-37-24(41)36(12-19(38)26(30,31)32)22(35-37)14-7-9-15(27)10-8-14/h4-10,18-19,38H,11-13H2,1-3H3,(H,33,39)(H,34,40)/t18?,19-/m0/s1
InChIKeyKBODRITWGFLAIN-GGYWPGCISA-N
XLogP4.98
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.89
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate (CID 56848553) is tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate?
The InChIKey is KBODRITWGFLAIN-GGYWPGCISA-N. The full InChI is InChI=1S/C26H27Cl3F3N5O5/c1-25(2,3)42-23(40)34-18(16-5-4-6-17(28)21(16)29)11-33-20(39)13-37-24(41)36(12-19(38)26(30,31)32)22(35-37)14-7-9-15(27)10-8-14/h4-10,18-19,38H,11-13H2,1-3H3,(H,33,39)(H,34,40)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate?
tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate has a molecular weight of 652.89 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-1-(2,3-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 56848553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).