2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile

C26H31Cl2N5O — CID 58576246

IUPAC2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
SMILESCC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C26H31Cl2N5O/c1-19(18-31-12-14-32(15-13-31)24-6-3-21(27)4-7-24)26(34)33-10-8-22(9-11-33)30-23-5-2-20(17-29)25(28)16-23/h2-7,16,19,22,30H,8-15,18H2,1H3
InChIKeyMDSNMKPWDPXHHW-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.73
Rot. Bonds6

About 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile

2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 58576246) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
PubChem CID58576246
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
SMILESCC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C26H31Cl2N5O/c1-19(18-31-12-14-32(15-13-31)24-6-3-21(27)4-7-24)26(34)33-10-8-22(9-11-33)30-23-5-2-20(17-29)25(28)16-23/h2-7,16,19,22,30H,8-15,18H2,1H3
InChIKeyMDSNMKPWDPXHHW-UHFFFAOYSA-N
XLogP4.73
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 118281147
2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68803945
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
CID 161137391
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 88872943
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70644777
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
CID 88872749
4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 159199997
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
CID 66032184
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 160891612
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70645036

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile (CID 58576246) is 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile is CC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is MDSNMKPWDPXHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-19(18-31-12-14-32(15-13-31)24-6-3-21(27)4-7-24)26(34)33-10-8-22(9-11-33)30-23-5-2-20(17-29)25(28)16-23/h2-7,16,19,22,30H,8-15,18H2,1H3.
What are the key properties of 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile?
2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 500.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 58576246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).