N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C19H12ClF6N5O3S — CID 87077936

IUPACN-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H12ClF6N5O3S/c1-17(8-27,9-31-29-14-7-11(18(21,22)23)6-13(20)15(14)30-31)28-16(32)10-2-4-12(5-3-10)35(33,34)19(24,25)26/h2-7H,9H2,1H3,(H,28,32)
InChIKeyMLZOSUDYAGHWPR-UHFFFAOYSA-N
MW539.85 g/mol
LogP4.11
Rot. Bonds5

About N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 87077936) has the molecular formula C19H12ClF6N5O3S and a molecular weight of 539.85 g/mol. Its IUPAC name is N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID87077936
Molecular FormulaC19H12ClF6N5O3S
Molecular Weight539.85 g/mol
Exact Mass539.03
IUPAC NameN-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H12ClF6N5O3S/c1-17(8-27,9-31-29-14-7-11(18(21,22)23)6-13(20)15(14)30-31)28-16(32)10-2-4-12(5-3-10)35(33,34)19(24,25)26/h2-7H,9H2,1H3,(H,28,32)
InChIKeyMLZOSUDYAGHWPR-UHFFFAOYSA-N
XLogP4.11
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 87077936) is N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is MLZOSUDYAGHWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N5O3S/c1-17(8-27,9-31-29-14-7-11(18(21,22)23)6-13(20)15(14)30-31)28-16(32)10-2-4-12(5-3-10)35(33,34)19(24,25)26/h2-7H,9H2,1H3,(H,28,32).
What are the key properties of N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 539.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 87077936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).