[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

C20H21BrClF3N2O3S — CID 67066057

IUPAC[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)27(18(29)30)10-12(26-17(28)15-9-14(21)16(22)31-15)8-11-6-4-5-7-13(11)20(23,24)25/h4-7,9,12H,8,10H2,1-3H3,(H,26,28)(H,29,30)/t12-/m0/s1
InChIKeyLTVFVSNBYLYBCR-LBPRGKRZSA-N
MW541.82 g/mol
LogP6.30
Rot. Bonds6

About [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (PubChem CID 67066057) 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]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
PubChem CID67066057
Molecular FormulaC20H21BrClF3N2O3S
Molecular Weight541.82 g/mol
Exact Mass540.01
IUPAC Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)27(18(29)30)10-12(26-17(28)15-9-14(21)16(22)31-15)8-11-6-4-5-7-13(11)20(23,24)25/h4-7,9,12H,8,10H2,1-3H3,(H,26,28)(H,29,30)/t12-/m0/s1
InChIKeyLTVFVSNBYLYBCR-LBPRGKRZSA-N
XLogP6.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (CID 67066057) is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O.
What is the InChIKey of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The InChIKey is LTVFVSNBYLYBCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21BrClF3N2O3S/c1-19(2,3)27(18(29)30)10-12(26-17(28)15-9-14(21)16(22)31-15)8-11-6-4-5-7-13(11)20(23,24)25/h4-7,9,12H,8,10H2,1-3H3,(H,26,28)(H,29,30)/t12-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid has a molecular weight of 541.82 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 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]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67066057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).