cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C16H18BrN5O2 — CID 97339413

IUPACcis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H]1C[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H18BrN5O2/c1-9-5-10(17)3-4-13(9)20-14(23)7-22(2)16(24)12-6-11(12)15-18-8-19-21-15/h3-5,8,11-12H,6-7H2,1-2H3,(H,20,23)(H,18,19,21)/t11-,12+/m1/s1
InChIKeyHZXIIRIEQPNIHV-NEPJUHHUSA-N
MW392.26 g/mol
LogP2.08
Rot. Bonds5

About cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 97339413) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID97339413
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Namecis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H]1C[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H18BrN5O2/c1-9-5-10(17)3-4-13(9)20-14(23)7-22(2)16(24)12-6-11(12)15-18-8-19-21-15/h3-5,8,11-12H,6-7H2,1-2H3,(H,20,23)(H,18,19,21)/t11-,12+/m1/s1
InChIKeyHZXIIRIEQPNIHV-NEPJUHHUSA-N
XLogP2.08
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-2-carboxamide;hydrochloride
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N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119684849
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
2-[acetyl(cyclopropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158463
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
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N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 134034240
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-(4-bromo-2-methylphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922743
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 97339413) is cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H]1C[C@H]1c1ncn[nH]1.
What is the InChIKey of cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is HZXIIRIEQPNIHV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-9-5-10(17)3-4-13(9)20-14(23)7-22(2)16(24)12-6-11(12)15-18-8-19-21-15/h3-5,8,11-12H,6-7H2,1-2H3,(H,20,23)(H,18,19,21)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 392.26 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97339413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).