tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate

C30H31ClF3NO4S — CID 90997889

IUPACtert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H31ClF3NO4S/c1-19(35(28(38)39-29(2,3)4)17-26(37)21-6-5-7-24(31)16-21)14-20-8-11-25(12-9-20)40-27-13-10-23(30(32,33)34)15-22(27)18-36/h5-13,15-16,18-19,26,37H,14,17H2,1-4H3/t19-,26+/m1/s1
InChIKeyAVTNTOIKYQMJMC-BCHFMIIMSA-N
MW594.10 g/mol
LogP8.22
Rot. Bonds9

About tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate (PubChem CID 90997889) has the molecular formula C30H31ClF3NO4S and a molecular weight of 594.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate
PubChem CID90997889
Molecular FormulaC30H31ClF3NO4S
Molecular Weight594.10 g/mol
Exact Mass593.16
IUPAC Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H31ClF3NO4S/c1-19(35(28(38)39-29(2,3)4)17-26(37)21-6-5-7-24(31)16-21)14-20-8-11-25(12-9-20)40-27-13-10-23(30(32,33)34)15-22(27)18-36/h5-13,15-16,18-19,26,37H,14,17H2,1-4H3/t19-,26+/m1/s1
InChIKeyAVTNTOIKYQMJMC-BCHFMIIMSA-N
XLogP8.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid
CID 70342439
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
bis(1-ethoxy-1-oxopropan-2-yl) 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]-1,3-dioxole-2,2-dicarboxylate
CID 57247303
4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid
CID 87673695
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
CID 18645339
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563
ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate
CID 69058251
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 140502994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate (CID 90997889) is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate is C[C@H](Cc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate?
The InChIKey is AVTNTOIKYQMJMC-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H31ClF3NO4S/c1-19(35(28(38)39-29(2,3)4)17-26(37)21-6-5-7-24(31)16-21)14-20-8-11-25(12-9-20)40-27-13-10-23(30(32,33)34)15-22(27)18-36/h5-13,15-16,18-19,26,37H,14,17H2,1-4H3/t19-,26+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate has a molecular weight of 594.10 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate is sourced from PubChem (CID 90997889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).