[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C17H22ClF3N6O3S — CID 154885563

IUPAC[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21ClN6OS.C2HF3O2/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23;3-2(4,5)1(6)7/h1-2,9,11H,3-8,10H2,(H3,17,18,23);(H,6,7)
InChIKeyNFLSAPDAYFQIIP-UHFFFAOYSA-N
MW482.92 g/mol
LogP2.71
Rot. Bonds6

About [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154885563) has the molecular formula C17H22ClF3N6O3S and a molecular weight of 482.92 g/mol. Its IUPAC name is [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154885563
Molecular FormulaC17H22ClF3N6O3S
Molecular Weight482.92 g/mol
Exact Mass482.11
IUPAC Name[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21ClN6OS.C2HF3O2/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23;3-2(4,5)1(6)7/h1-2,9,11H,3-8,10H2,(H3,17,18,23);(H,6,7)
InChIKeyNFLSAPDAYFQIIP-UHFFFAOYSA-N
XLogP2.71
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154885563) is [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is NC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is NFLSAPDAYFQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6OS.C2HF3O2/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23;3-2(4,5)1(6)7/h1-2,9,11H,3-8,10H2,(H3,17,18,23);(H,6,7).
What are the key properties of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 482.92 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).