4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde

C18H20F3N3OS — CID 167258575

IUPAC4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde
SMILESCc1cc(C2CCN(Cc3sc(N)nc3C(F)(F)F)CC2)ccc1C=O
InChIInChI=1S/C18H20F3N3OS/c1-11-8-13(2-3-14(11)10-25)12-4-6-24(7-5-12)9-15-16(18(19,20)21)23-17(22)26-15/h2-3,8,10,12H,4-7,9H2,1H3,(H2,22,23)
InChIKeyNXUXAXFSJDHCKK-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.24
Rot. Bonds4

About 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde

4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde (PubChem CID 167258575) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde
PubChem CID167258575
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde
SMILESCc1cc(C2CCN(Cc3sc(N)nc3C(F)(F)F)CC2)ccc1C=O
InChIInChI=1S/C18H20F3N3OS/c1-11-8-13(2-3-14(11)10-25)12-4-6-24(7-5-12)9-15-16(18(19,20)21)23-17(22)26-15/h2-3,8,10,12H,4-7,9H2,1H3,(H2,22,23)
InChIKeyNXUXAXFSJDHCKK-UHFFFAOYSA-N
XLogP4.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde (CID 167258575) is 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde is Cc1cc(C2CCN(Cc3sc(N)nc3C(F)(F)F)CC2)ccc1C=O.
What is the InChIKey of 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde?
The InChIKey is NXUXAXFSJDHCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-11-8-13(2-3-14(11)10-25)12-4-6-24(7-5-12)9-15-16(18(19,20)21)23-17(22)26-15/h2-3,8,10,12H,4-7,9H2,1H3,(H2,22,23).
What are the key properties of 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde?
4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde has a molecular weight of 383.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 167258575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).