1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide

C23H19F2N5O2 — CID 50842281

IUPAC1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide
SMILESO=C(CCn1nnc2cc(C(=O)Nc3ccccc3)ccc21)NCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2/c24-17-8-6-16(19(25)13-17)14-26-22(31)10-11-30-21-9-7-15(12-20(21)28-29-30)23(32)27-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14H2,(H,26,31)(H,27,32)
InChIKeyBBVHOZLQGFODBM-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide

1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide (PubChem CID 50842281) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide
PubChem CID50842281
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide
SMILESO=C(CCn1nnc2cc(C(=O)Nc3ccccc3)ccc21)NCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2/c24-17-8-6-16(19(25)13-17)14-26-22(31)10-11-30-21-9-7-15(12-20(21)28-29-30)23(32)27-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14H2,(H,26,31)(H,27,32)
InChIKeyBBVHOZLQGFODBM-UHFFFAOYSA-N
XLogP3.67
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide
CID 50842425
N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111252
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide (CID 50842281) is 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide is O=C(CCn1nnc2cc(C(=O)Nc3ccccc3)ccc21)NCc1ccc(F)cc1F.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide?
The InChIKey is BBVHOZLQGFODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-17-8-6-16(19(25)13-17)14-26-22(31)10-11-30-21-9-7-15(12-20(21)28-29-30)23(32)27-18-4-2-1-3-5-18/h1-9,12-13H,10-11,14H2,(H,26,31)(H,27,32).
What are the key properties of 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide?
1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide is sourced from PubChem (CID 50842281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).