1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid

C25H29F3N4O2S — CID 166289881

IUPAC1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(c2ccncc2)CCC(Nc2cccc(CN3CCSCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4S.C2HF3O2/c24-18-23(20-6-10-25-11-7-20)8-4-21(5-9-23)26-22-3-1-2-19(16-22)17-27-12-14-28-15-13-27;3-2(4,5)1(6)7/h1-3,6-7,10-11,16,21,26H,4-5,8-9,12-15,17H2;(H,6,7)
InChIKeyYIFIKWGQMQOSPT-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.08
Rot. Bonds5

About 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid

1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166289881) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID166289881
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Name1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(c2ccncc2)CCC(Nc2cccc(CN3CCSCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4S.C2HF3O2/c24-18-23(20-6-10-25-11-7-20)8-4-21(5-9-23)26-22-3-1-2-19(16-22)17-27-12-14-28-15-13-27;3-2(4,5)1(6)7/h1-3,6-7,10-11,16,21,26H,4-5,8-9,12-15,17H2;(H,6,7)
InChIKeyYIFIKWGQMQOSPT-UHFFFAOYSA-N
XLogP5.08
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid
CID 167866234
4-[(1-benzylpiperidin-4-yl)amino]-1-phenylcyclohexane-1-carbonitrile
CID 4792426
1-amino-N-[3-(thiomorpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119869772
4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
CID 154889205
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
5-cyclopropyl-2-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 86873520
4-[3-(pyrrolidin-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106593822
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
4-(methoxymethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 120645739
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 49005408
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 166289881) is 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1(c2ccncc2)CCC(Nc2cccc(CN3CCSCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YIFIKWGQMQOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S.C2HF3O2/c24-18-23(20-6-10-25-11-7-20)8-4-21(5-9-23)26-22-3-1-2-19(16-22)17-27-12-14-28-15-13-27;3-2(4,5)1(6)7/h1-3,6-7,10-11,16,21,26H,4-5,8-9,12-15,17H2;(H,6,7).
What are the key properties of 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid?
1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 506.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166289881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).