[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C23H31F6N5O4S — CID 154888758

IUPAC[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(C4CCCCC4)s3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5S.2C2HF3O2/c20-12-16-13-24(22-21-16)17-8-10-23(11-9-17)14-18-6-7-19(25-18)15-4-2-1-3-5-15;2*3-2(4,5)1(6)7/h6-7,13,15,17H,1-5,8-12,14,20H2;2*(H,6,7)
InChIKeyLHUNNOJBDXYEFP-UHFFFAOYSA-N
MW587.59 g/mol
LogP4.95
Rot. Bonds5

About [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888758) has the molecular formula C23H31F6N5O4S and a molecular weight of 587.59 g/mol. Its IUPAC name is [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888758
Molecular FormulaC23H31F6N5O4S
Molecular Weight587.59 g/mol
Exact Mass587.20
IUPAC Name[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(C4CCCCC4)s3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5S.2C2HF3O2/c20-12-16-13-24(22-21-16)17-8-10-23(11-9-17)14-18-6-7-19(25-18)15-4-2-1-3-5-15;2*3-2(4,5)1(6)7/h6-7,13,15,17H,1-5,8-12,14,20H2;2*(H,6,7)
InChIKeyLHUNNOJBDXYEFP-UHFFFAOYSA-N
XLogP4.95
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154885563
2-[1-[1-[(2,5-Dimethylthiophen-3-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 154885739
1-[4-[4-(Aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid
CID 154886439
1-[4-[[4-(Aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid
CID 154887392
[1-[1-[[4-(Thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888166
[1-[[1-[(2-Phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888689
[1-[1-(1-Benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154889243
1-[1-[1-[(5-Phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889329
1-[[1-[1-[(5-Methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 154890753
[1-[[1-[(3-Chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154891758
[1-[[1-[(5-Methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154891945
4-(4-Cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154924306

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888758) is [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(C2CCN(Cc3ccc(C4CCCCC4)s3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LHUNNOJBDXYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.2C2HF3O2/c20-12-16-13-24(22-21-16)17-8-10-23(11-9-17)14-18-6-7-19(25-18)15-4-2-1-3-5-15;2*3-2(4,5)1(6)7/h6-7,13,15,17H,1-5,8-12,14,20H2;2*(H,6,7).
What are the key properties of [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
[1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).