4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C31H33F4N5O — CID 90149895

IUPAC4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H33F4N5O/c32-25-6-3-23-19-28(8-5-22(23)18-25)39-16-14-38(15-17-39)11-1-2-30(41)40-12-9-26(10-13-40)37-27-7-4-24(21-36)29(20-27)31(33,34)35/h3-8,18-20,26,37H,1-2,9-17H2
InChIKeyMXEQTDSUDQWXIR-UHFFFAOYSA-N
MW567.63 g/mol
LogP5.87
Rot. Bonds7

About 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90149895) has the molecular formula C31H33F4N5O and a molecular weight of 567.63 g/mol. Its IUPAC name is 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90149895
Molecular FormulaC31H33F4N5O
Molecular Weight567.63 g/mol
Exact Mass567.26
IUPAC Name4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H33F4N5O/c32-25-6-3-23-19-28(8-5-22(23)18-25)39-16-14-38(15-17-39)11-1-2-30(41)40-12-9-26(10-13-40)37-27-7-4-24(21-36)29(20-27)31(33,34)35/h3-8,18-20,26,37H,1-2,9-17H2
InChIKeyMXEQTDSUDQWXIR-UHFFFAOYSA-N
XLogP5.87
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159524081
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 90149895) is 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MXEQTDSUDQWXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O/c32-25-6-3-23-19-28(8-5-22(23)18-25)39-16-14-38(15-17-39)11-1-2-30(41)40-12-9-26(10-13-40)37-27-7-4-24(21-36)29(20-27)31(33,34)35/h3-8,18-20,26,37H,1-2,9-17H2.
What are the key properties of 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 567.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90149895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).