(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N3O3S — CID 67268127

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3OS.C2HF3O2/c1-14-12-25-13-18(14)16-7-5-15(6-8-16)10-17(11-21)23-20(24)19-4-2-3-9-22-19;3-2(4,5)1(6)7/h5-8,12-13,17,19,22H,2-4,9-10H2,1H3,(H,23,24);(H,6,7)/t17-,19-;/m0./s1
InChIKeyRLVNDOWWLMOXAG-QQTWVUFVSA-N
MW467.51 g/mol
LogP4.05
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67268127) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67268127
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3OS.C2HF3O2/c1-14-12-25-13-18(14)16-7-5-15(6-8-16)10-17(11-21)23-20(24)19-4-2-3-9-22-19;3-2(4,5)1(6)7/h5-8,12-13,17,19,22H,2-4,9-10H2,1H3,(H,23,24);(H,6,7)/t17-,19-;/m0./s1
InChIKeyRLVNDOWWLMOXAG-QQTWVUFVSA-N
XLogP4.05
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
(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)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268128
(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)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67268127) is (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLVNDOWWLMOXAG-QQTWVUFVSA-N. The full InChI is InChI=1S/C20H23N3OS.C2HF3O2/c1-14-12-25-13-18(14)16-7-5-15(6-8-16)10-17(11-21)23-20(24)19-4-2-3-9-22-19;3-2(4,5)1(6)7/h5-8,12-13,17,19,22H,2-4,9-10H2,1H3,(H,23,24);(H,6,7)/t17-,19-;/m0./s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67268127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).