tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate

C26H25F3N2O3S — CID 170184561

IUPACtert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
SMILESCSc1ccc(C(=O)Nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H25F3N2O3S/c1-25(2,3)34-24(33)31-21-14-9-18(16-5-10-19(11-6-16)26(27,28)29)15-22(21)30-23(32)17-7-12-20(35-4)13-8-17/h5-15H,1-4H3,(H,30,32)(H,31,33)
InChIKeyYTCGXXNSGRLDIB-UHFFFAOYSA-N
MW502.56 g/mol
LogP7.69
Rot. Bonds5

About tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate

tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate (PubChem CID 170184561) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
PubChem CID170184561
Molecular FormulaC26H25F3N2O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Nametert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
SMILESCSc1ccc(C(=O)Nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H25F3N2O3S/c1-25(2,3)34-24(33)31-21-14-9-18(16-5-10-19(11-6-16)26(27,28)29)15-22(21)30-23(32)17-7-12-20(35-4)13-8-17/h5-15H,1-4H3,(H,30,32)(H,31,33)
InChIKeyYTCGXXNSGRLDIB-UHFFFAOYSA-N
XLogP7.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 168913853
N-[2-methyl-4-[3-methyl-4-[(4-methylsulfanylbenzoyl)amino]phenyl]phenyl]-4-methylsulfanylbenzamide
CID 43980967
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 170184889
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate (CID 170184561) is tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate is CSc1ccc(C(=O)Nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate?
The InChIKey is YTCGXXNSGRLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c1-25(2,3)34-24(33)31-21-14-9-18(16-5-10-19(11-6-16)26(27,28)29)15-22(21)30-23(32)17-7-12-20(35-4)13-8-17/h5-15H,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate?
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate has a molecular weight of 502.56 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 170184561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).