N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide

C24H22F2N4O — CID 18379681

IUPACN-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide
SMILESCC(C)(Cc1ccccc1)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C24H22F2N4O/c1-24(2,15-16-8-4-3-5-9-16)23(30-21-11-7-6-10-20(21)28-29-30)27-22(31)17-12-18(25)14-19(26)13-17/h3-14,23H,15H2,1-2H3,(H,27,31)
InChIKeyHTWGWGDNALDOFB-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.91
Rot. Bonds6

About N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide

N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide (PubChem CID 18379681) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide
PubChem CID18379681
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide
SMILESCC(C)(Cc1ccccc1)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C24H22F2N4O/c1-24(2,15-16-8-4-3-5-9-16)23(30-21-11-7-6-10-20(21)28-29-30)27-22(31)17-12-18(25)14-19(26)13-17/h3-14,23H,15H2,1-2H3,(H,27,31)
InChIKeyHTWGWGDNALDOFB-UHFFFAOYSA-N
XLogP4.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide (CID 18379681) is N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide is CC(C)(Cc1ccccc1)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide?
The InChIKey is HTWGWGDNALDOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-24(2,15-16-8-4-3-5-9-16)23(30-21-11-7-6-10-20(21)28-29-30)27-22(31)17-12-18(25)14-19(26)13-17/h3-14,23H,15H2,1-2H3,(H,27,31).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide?
N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide has a molecular weight of 420.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2,2-dimethyl-3-phenylpropyl]-3,5-difluorobenzamide is sourced from PubChem (CID 18379681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).