(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N4O5S — CID 67055004

IUPAC(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@@]1(NC(=O)[C@@H]2CCCCN2)C[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S.C2HF3O2/c26-17-25(28-24(30)23-4-1-2-13-27-23)16-22(25)20-7-5-18(6-8-20)19-9-11-21(12-10-19)33(31,32)29-14-3-15-29;3-2(4,5)1(6)7/h5-12,22-23,27H,1-4,13-16H2,(H,28,30);(H,6,7)/t22-,23+,25+;/m1./s1
InChIKeyLXTBBYFCKQSQPU-WZADYDTGSA-N
MW578.61 g/mol
LogP3.39
Rot. Bonds6

About (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67055004) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67055004
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC Name(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@@]1(NC(=O)[C@@H]2CCCCN2)C[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S.C2HF3O2/c26-17-25(28-24(30)23-4-1-2-13-27-23)16-22(25)20-7-5-18(6-8-20)19-9-11-21(12-10-19)33(31,32)29-14-3-15-29;3-2(4,5)1(6)7/h5-12,22-23,27H,1-4,13-16H2,(H,28,30);(H,6,7)/t22-,23+,25+;/m1./s1
InChIKeyLXTBBYFCKQSQPU-WZADYDTGSA-N
XLogP3.39
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
CID 143817075
(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
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
piperidin-2-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266631
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268652
(2S)-N-[(1R,2S)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)cyclohexyl]pyrrolidine-2-carboxamide
CID 11214112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67055004) is (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is N#C[C@@]1(NC(=O)[C@@H]2CCCCN2)C[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LXTBBYFCKQSQPU-WZADYDTGSA-N. The full InChI is InChI=1S/C25H28N4O3S.C2HF3O2/c26-17-25(28-24(30)23-4-1-2-13-27-23)16-22(25)20-7-5-18(6-8-20)19-9-11-21(12-10-19)33(31,32)29-14-3-15-29;3-2(4,5)1(6)7/h5-12,22-23,27H,1-4,13-16H2,(H,28,30);(H,6,7)/t22-,23+,25+;/m1./s1.
What are the key properties of (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.61 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67055004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).