[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid

C20H21BrClF3N2O3S — CID 69022504

IUPAC[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)15(27-18(29)30)13(26-17(28)14-9-12(21)16(22)31-14)8-10-6-4-5-7-11(10)20(23,24)25/h4-7,9,13,15,27H,8H2,1-3H3,(H,26,28)(H,29,30)/t13-,15?/m0/s1
InChIKeyAQFKNKAJWRPSGG-CFMCSPIPSA-N
MW541.82 g/mol
LogP6.21
Rot. Bonds6

About [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid

[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid (PubChem CID 69022504) has the molecular formula C20H21BrClF3N2O3S and a molecular weight of 541.82 g/mol. Its IUPAC name is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid
PubChem CID69022504
Molecular FormulaC20H21BrClF3N2O3S
Molecular Weight541.82 g/mol
Exact Mass540.01
IUPAC Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)15(27-18(29)30)13(26-17(28)14-9-12(21)16(22)31-14)8-10-6-4-5-7-11(10)20(23,24)25/h4-7,9,13,15,27H,8H2,1-3H3,(H,26,28)(H,29,30)/t13-,15?/m0/s1
InChIKeyAQFKNKAJWRPSGG-CFMCSPIPSA-N
XLogP6.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid (CID 69022504) is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid?
The InChIKey is AQFKNKAJWRPSGG-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)15(27-18(29)30)13(26-17(28)14-9-12(21)16(22)31-14)8-10-6-4-5-7-11(10)20(23,24)25/h4-7,9,13,15,27H,8H2,1-3H3,(H,26,28)(H,29,30)/t13-,15?/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid?
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid has a molecular weight of 541.82 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid is sourced from PubChem (CID 69022504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).