5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

C34H39F2N5OS — CID 134507619

IUPAC5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
SMILESCSc1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccc(F)cc4C#N)CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C34H39F2N5OS/c1-21-17-22(2)32(38-27-11-13-39(14-12-27)29-10-9-26(35)18-25(29)19-37)24(4)31(21)34(42)41-16-15-40(20-23(41)3)30-8-6-7-28(36)33(30)43-5/h6-10,17-18,23,27,38H,11-16,20H2,1-5H3/t23-/m0/s1
InChIKeyWXITYTXDAGOLDL-QHCPKHFHSA-N
MW603.78 g/mol
LogP6.92
Rot. Bonds6

About 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134507619) has the molecular formula C34H39F2N5OS and a molecular weight of 603.78 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID134507619
Molecular FormulaC34H39F2N5OS
Molecular Weight603.78 g/mol
Exact Mass603.28
IUPAC Name5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
SMILESCSc1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccc(F)cc4C#N)CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C34H39F2N5OS/c1-21-17-22(2)32(38-27-11-13-39(14-12-27)29-10-9-26(35)18-25(29)19-37)24(4)31(21)34(42)41-16-15-40(20-23(41)3)30-8-6-7-28(36)33(30)43-5/h6-10,17-18,23,27,38H,11-16,20H2,1-5H3/t23-/m0/s1
InChIKeyWXITYTXDAGOLDL-QHCPKHFHSA-N
XLogP6.92
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (CID 134507619) is 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is CSc1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ccc(F)cc4C#N)CC3)c2C)[C@@H](C)C1.
What is the InChIKey of 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is WXITYTXDAGOLDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H39F2N5OS/c1-21-17-22(2)32(38-27-11-13-39(14-12-27)29-10-9-26(35)18-25(29)19-37)24(4)31(21)34(42)41-16-15-40(20-23(41)3)30-8-6-7-28(36)33(30)43-5/h6-10,17-18,23,27,38H,11-16,20H2,1-5H3/t23-/m0/s1.
What are the key properties of 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?
5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 603.78 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134507619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).