cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C18H21BrF3NO3 — CID 67374882

IUPACcis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC(=O)N[C@@]1(C(=O)O)CCC(C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C18H21BrF3NO3/c1-10-3-4-14(19)8-12(10)9-15(24)23-17(16(25)26)6-5-13(7-11(17)2)18(20,21)22/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,23,24)(H,25,26)/t11-,13?,17-/m0/s1
InChIKeyWYTPNJCJRBERHB-ZXGHGTNSSA-N
MW436.27 g/mol
LogP4.24
Rot. Bonds4

About cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 67374882) has the molecular formula C18H21BrF3NO3 and a molecular weight of 436.27 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID67374882
Molecular FormulaC18H21BrF3NO3
Molecular Weight436.27 g/mol
Exact Mass435.07
IUPAC Namecis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC(=O)N[C@@]1(C(=O)O)CCC(C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C18H21BrF3NO3/c1-10-3-4-14(19)8-12(10)9-15(24)23-17(16(25)26)6-5-13(7-11(17)2)18(20,21)22/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,23,24)(H,25,26)/t11-,13?,17-/m0/s1
InChIKeyWYTPNJCJRBERHB-ZXGHGTNSSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 67374882) is cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is Cc1ccc(Br)cc1CC(=O)N[C@@]1(C(=O)O)CCC(C(F)(F)F)C[C@@H]1C.
What is the InChIKey of cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is WYTPNJCJRBERHB-ZXGHGTNSSA-N. The full InChI is InChI=1S/C18H21BrF3NO3/c1-10-3-4-14(19)8-12(10)9-15(24)23-17(16(25)26)6-5-13(7-11(17)2)18(20,21)22/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,23,24)(H,25,26)/t11-,13?,17-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 436.27 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67374882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).