4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide

C23H21F3N4O3 — CID 87436894

IUPAC4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
SMILESNC(CC(=O)N(Cc1ccccc1)OC(F)(F)F)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-30(15-16-4-2-1-3-5-16)21(31)14-20(27)17-6-8-18(9-7-17)22(32)29-19-10-12-28-13-11-19/h1-13,20H,14-15,27H2,(H,28,29,32)
InChIKeyFXJXNDZTHSHTBH-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.20
Rot. Bonds8

About 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide

4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide (PubChem CID 87436894) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
PubChem CID87436894
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
SMILESNC(CC(=O)N(Cc1ccccc1)OC(F)(F)F)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-30(15-16-4-2-1-3-5-16)21(31)14-20(27)17-6-8-18(9-7-17)22(32)29-19-10-12-28-13-11-19/h1-13,20H,14-15,27H2,(H,28,29,32)
InChIKeyFXJXNDZTHSHTBH-UHFFFAOYSA-N
XLogP4.20
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-amino-3-[benzyl(trifluoromethyl)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536790
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-[1-amino-2-[(4-phenylphenyl)carbamoylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 15982238
4-[1-amino-2-[[2-(4-phenylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536747
4-[1-amino-3-(N-ethyl-3,5-dimethoxyanilino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67537979
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 87436838
4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 67536089
4-[1-amino-2-[(2-pyridin-4-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536954
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 68668401
4-[1-amino-3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536660
4-[1-amino-3-(cyclohexylamino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67538066

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide (CID 87436894) is 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide is NC(CC(=O)N(Cc1ccccc1)OC(F)(F)F)c1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide?
The InChIKey is FXJXNDZTHSHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-30(15-16-4-2-1-3-5-16)21(31)14-20(27)17-6-8-18(9-7-17)22(32)29-19-10-12-28-13-11-19/h1-13,20H,14-15,27H2,(H,28,29,32).
What are the key properties of 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide has a molecular weight of 458.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 87436894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).