4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C23H22F6N4O — CID 90831505

IUPAC4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H22F6N4O/c24-19-11-21(26)20(25)8-14(19)7-15(31)9-22(34)33-5-3-16(4-6-33)32-17-2-1-13(12-30)18(10-17)23(27,28)29/h1-2,8,10-11,15-16,32H,3-7,9,31H2
InChIKeyOBGANNYVMKRUBO-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.36
Rot. Bonds6

About 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90831505) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90831505
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H22F6N4O/c24-19-11-21(26)20(25)8-14(19)7-15(31)9-22(34)33-5-3-16(4-6-33)32-17-2-1-13(12-30)18(10-17)23(27,28)29/h1-2,8,10-11,15-16,32H,3-7,9,31H2
InChIKeyOBGANNYVMKRUBO-UHFFFAOYSA-N
XLogP4.36
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 90831505) is 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OBGANNYVMKRUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O/c24-19-11-21(26)20(25)8-14(19)7-15(31)9-22(34)33-5-3-16(4-6-33)32-17-2-1-13(12-30)18(10-17)23(27,28)29/h1-2,8,10-11,15-16,32H,3-7,9,31H2.
What are the key properties of 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 484.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90831505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).