[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C27H29F3N4O6S — CID 67268652

IUPAC[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C27H29F3N4O6S/c28-27(29,30)26(36)40-34-12-2-1-3-24(34)25(35)32-22(18-31)17-19-4-6-20(7-5-19)21-8-10-23(11-9-21)41(37,38)33-13-15-39-16-14-33/h4-11,22,24H,1-3,12-17H2,(H,32,35)/t22-,24-/m0/s1
InChIKeyCJATYSIVMFNYBI-UPVQGACJSA-N
MW594.61 g/mol
LogP2.80
Rot. Bonds8

About [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67268652) has the molecular formula C27H29F3N4O6S and a molecular weight of 594.61 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67268652
Molecular FormulaC27H29F3N4O6S
Molecular Weight594.61 g/mol
Exact Mass594.18
IUPAC Name[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C27H29F3N4O6S/c28-27(29,30)26(36)40-34-12-2-1-3-24(34)25(35)32-22(18-31)17-19-4-6-20(7-5-19)21-8-10-23(11-9-21)41(37,38)33-13-15-39-16-14-33/h4-11,22,24H,1-3,12-17H2,(H,32,35)/t22-,24-/m0/s1
InChIKeyCJATYSIVMFNYBI-UPVQGACJSA-N
XLogP2.80
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67054975
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268128
[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67054976
[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67269296
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42623412
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443250
[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67055009
1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 123198119
N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide
CID 58392847
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67268652) is [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is N#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CJATYSIVMFNYBI-UPVQGACJSA-N. The full InChI is InChI=1S/C27H29F3N4O6S/c28-27(29,30)26(36)40-34-12-2-1-3-24(34)25(35)32-22(18-31)17-19-4-6-20(7-5-19)21-8-10-23(11-9-21)41(37,38)33-13-15-39-16-14-33/h4-11,22,24H,1-3,12-17H2,(H,32,35)/t22-,24-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 594.61 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67268652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).