(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H34F3N5O5S — CID 42623412

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O3S.C2HF3O2/c1-30-14-16-31(17-15-30)35(33,34)24-11-9-22(10-12-24)21-7-5-20(6-8-21)18-23(19-27)29-26(32)25-4-2-3-13-28-25;3-2(4,5)1(6)7/h5-12,23,25,28H,2-4,13-18H2,1H3,(H,29,32);(H,6,7)/t23-,25-;/m0./s1
InChIKeyLRAQHUMQJMKRGI-CWAVIJBDSA-N
MW609.67 g/mol
LogP2.62
Rot. Bonds7

About (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 42623412) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID42623412
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O3S.C2HF3O2/c1-30-14-16-31(17-15-30)35(33,34)24-11-9-22(10-12-24)21-7-5-20(6-8-21)18-23(19-27)29-26(32)25-4-2-3-13-28-25;3-2(4,5)1(6)7/h5-12,23,25,28H,2-4,13-18H2,1H3,(H,29,32);(H,6,7)/t23-,25-;/m0./s1
InChIKeyLRAQHUMQJMKRGI-CWAVIJBDSA-N
XLogP2.62
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.67
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
(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
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227
N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544190
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055004
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268652

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LRAQHUMQJMKRGI-CWAVIJBDSA-N. The full InChI is InChI=1S/C26H33N5O3S.C2HF3O2/c1-30-14-16-31(17-15-30)35(33,34)24-11-9-22(10-12-24)21-7-5-20(6-8-21)18-23(19-27)29-26(32)25-4-2-3-13-28-25;3-2(4,5)1(6)7/h5-12,23,25,28H,2-4,13-18H2,1H3,(H,29,32);(H,6,7)/t23-,25-;/m0./s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.67 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42623412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).