[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate

C19H19F3N2O4S — CID 118250031

IUPAC[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1csc(C2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)14-4-1-12(2-5-14)3-6-16(25)24-9-7-13(8-10-24)17-23-15(11-29-17)28-18(26)27/h1-2,4-5,11,13H,3,6-10H2,(H,26,27)
InChIKeyBPNTZWRMBGKXSM-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.56
Rot. Bonds5

About [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate

[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 118250031) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
PubChem CID118250031
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1csc(C2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)14-4-1-12(2-5-14)3-6-16(25)24-9-7-13(8-10-24)17-23-15(11-29-17)28-18(26)27/h1-2,4-5,11,13H,3,6-10H2,(H,26,27)
InChIKeyBPNTZWRMBGKXSM-UHFFFAOYSA-N
XLogP4.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] N-(3-amino-1H-indazol-5-yl)carbamate
CID 118250027
[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 66911566
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
1-[4-(1,3,4-thiadiazol-2-yloxy)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 131702404
N-(3-amino-1H-indazol-5-yl)-2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59496782
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
1-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pent-4-en-1-one
CID 122151843
3-(4-hydroxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 136531042
N-[2-[2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazol-4-yl]ethyl]acetamide
CID 71841963
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
N-(2-tert-butylcyclohexyl)-2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983063
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 118250031) is [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate is O=C(O)Oc1csc(C2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The InChIKey is BPNTZWRMBGKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c20-19(21,22)14-4-1-12(2-5-14)3-6-16(25)24-9-7-13(8-10-24)17-23-15(11-29-17)28-18(26)27/h1-2,4-5,11,13H,3,6-10H2,(H,26,27).
What are the key properties of [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 428.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 118250031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).