2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile

C34H35F2N5O — CID 159049698

IUPAC2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)C[C@@H]2C)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H35F2N5O/c1-22-14-23(2)29(16-27(22)15-25-8-10-39(11-9-25)32-7-5-4-6-26(32)19-37)34(42)41-13-12-40(21-24(41)3)33-18-31(36)30(35)17-28(33)20-38/h4-7,14,16-18,24-25H,8-13,15,21H2,1-3H3/t24-/m0/s1
InChIKeyJXCMGIIMEPWEDI-DEOSSOPVSA-N
MW567.68 g/mol
LogP6.14
Rot. Bonds5

About 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile

2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile (PubChem CID 159049698) has the molecular formula C34H35F2N5O and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
PubChem CID159049698
Molecular FormulaC34H35F2N5O
Molecular Weight567.68 g/mol
Exact Mass567.28
IUPAC Name2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)C[C@@H]2C)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H35F2N5O/c1-22-14-23(2)29(16-27(22)15-25-8-10-39(11-9-25)32-7-5-4-6-26(32)19-37)34(42)41-13-12-40(21-24(41)3)33-18-31(36)30(35)17-28(33)20-38/h4-7,14,16-18,24-25H,8-13,15,21H2,1-3H3/t24-/m0/s1
InChIKeyJXCMGIIMEPWEDI-DEOSSOPVSA-N
XLogP6.14
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile
CID 134513812
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 158894788
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158693465
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile?
The IUPAC name of 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile (CID 159049698) is 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile?
The canonical SMILES for 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)C[C@@H]2C)cc1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile?
The InChIKey is JXCMGIIMEPWEDI-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35F2N5O/c1-22-14-23(2)29(16-27(22)15-25-8-10-39(11-9-25)32-7-5-4-6-26(32)19-37)34(42)41-13-12-40(21-24(41)3)33-18-31(36)30(35)17-28(33)20-38/h4-7,14,16-18,24-25H,8-13,15,21H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile?
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile has a molecular weight of 567.68 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile is sourced from PubChem (CID 159049698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).