4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide

C22H20F3N5O2S — CID 87436838

IUPAC4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
SMILESNC(CN(S)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)16-5-7-17(8-6-16)29-21(32)30(33)13-19(26)14-1-3-15(4-2-14)20(31)28-18-9-11-27-12-10-18/h1-12,19,33H,13,26H2,(H,29,32)(H,27,28,31)
InChIKeyXKKNRYAIEMGDQD-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.73
Rot. Bonds6

About 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide

4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 87436838) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID87436838
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
SMILESNC(CN(S)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)16-5-7-17(8-6-16)29-21(32)30(33)13-19(26)14-1-3-15(4-2-14)20(31)28-18-9-11-27-12-10-18/h1-12,19,33H,13,26H2,(H,29,32)(H,27,28,31)
InChIKeyXKKNRYAIEMGDQD-UHFFFAOYSA-N
XLogP4.73
TPSA100.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-[1-amino-3-[benzyl(trifluoromethyl)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536790
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-2-[methyl-[2-(4-methylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536439
4-[1-amino-3-[benzyl(trifluoromethoxy)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 87436894
4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 67536089
4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537116
4-[1-amino-2-[methyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537423
4-[1-amino-2-[(4-phenylphenyl)carbamoylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 15982238
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537213

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide (CID 87436838) is 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide is NC(CN(S)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is XKKNRYAIEMGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-22(24,25)16-5-7-17(8-6-16)29-21(32)30(33)13-19(26)14-1-3-15(4-2-14)20(31)28-18-9-11-27-12-10-18/h1-12,19,33H,13,26H2,(H,29,32)(H,27,28,31).
What are the key properties of 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 475.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 87436838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).