2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C27H30ClN7O2 — CID 3185163

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37)
InChIKeyWWDZTXSMPNQQPM-UHFFFAOYSA-N
MW520.04 g/mol
LogP4.35
Rot. Bonds7

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 3185163) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID3185163
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37)
InChIKeyWWDZTXSMPNQQPM-UHFFFAOYSA-N
XLogP4.35
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 3185163) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is WWDZTXSMPNQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 520.04 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 3185163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).