ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate

C27H32F3N5O6S — CID 59619229

IUPACethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3C(F)(F)F)C[C@@H]2OC)CC1
InChIInChI=1S/C27H32F3N5O6S/c1-4-41-25(37)35-9-7-26(16-31,8-10-35)33-24(36)20-12-19(13-22(20)40-3)42(38,39)23-6-5-17(11-21(23)27(28,29)30)18-14-32-34(2)15-18/h5-6,11,14-15,19-20,22H,4,7-10,12-13H2,1-3H3,(H,33,36)/t19-,20-,22-/m0/s1
InChIKeySHOCCKPRABRDFJ-ONTIZHBOSA-N
MW611.64 g/mol
LogP3.30
Rot. Bonds7

About ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate

ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 59619229) has the molecular formula C27H32F3N5O6S and a molecular weight of 611.64 g/mol. Its IUPAC name is ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID59619229
Molecular FormulaC27H32F3N5O6S
Molecular Weight611.64 g/mol
Exact Mass611.20
IUPAC Nameethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3C(F)(F)F)C[C@@H]2OC)CC1
InChIInChI=1S/C27H32F3N5O6S/c1-4-41-25(37)35-9-7-26(16-31,8-10-35)33-24(36)20-12-19(13-22(20)40-3)42(38,39)23-6-5-17(11-21(23)27(28,29)30)18-14-32-34(2)15-18/h5-6,11,14-15,19-20,22H,4,7-10,12-13H2,1-3H3,(H,33,36)/t19-,20-,22-/m0/s1
InChIKeySHOCCKPRABRDFJ-ONTIZHBOSA-N
XLogP3.30
TPSA143.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate (CID 59619229) is ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3C(F)(F)F)C[C@@H]2OC)CC1.
What is the InChIKey of ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SHOCCKPRABRDFJ-ONTIZHBOSA-N. The full InChI is InChI=1S/C27H32F3N5O6S/c1-4-41-25(37)35-9-7-26(16-31,8-10-35)33-24(36)20-12-19(13-22(20)40-3)42(38,39)23-6-5-17(11-21(23)27(28,29)30)18-14-32-34(2)15-18/h5-6,11,14-15,19-20,22H,4,7-10,12-13H2,1-3H3,(H,33,36)/t19-,20-,22-/m0/s1.
What are the key properties of ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate?
ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 611.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-[[(1S,2S,4S)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59619229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).