[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid

C21H29F3N2O3 — CID 87438065

IUPAC[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid
SMILESCC(C)(C)C1CC(N(CCCc2ccccc2)C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)17-14-16(11-13-26(17)18(27)21(22,23)24)25(19(28)29)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,28,29)
InChIKeyHSUQUFFQXMZJLD-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.57
Rot. Bonds5

About [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid

[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid (PubChem CID 87438065) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid
PubChem CID87438065
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid
SMILESCC(C)(C)C1CC(N(CCCc2ccccc2)C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)17-14-16(11-13-26(17)18(27)21(22,23)24)25(19(28)29)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,28,29)
InChIKeyHSUQUFFQXMZJLD-UHFFFAOYSA-N
XLogP4.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid?
The IUPAC name of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid (CID 87438065) is [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid.
What is the SMILES notation for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid?
The canonical SMILES for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid is CC(C)(C)C1CC(N(CCCc2ccccc2)C(=O)O)CCN1C(=O)C(F)(F)F.
What is the InChIKey of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid?
The InChIKey is HSUQUFFQXMZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-20(2,3)17-14-16(11-13-26(17)18(27)21(22,23)24)25(19(28)29)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,28,29).
What are the key properties of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid?
[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid has a molecular weight of 414.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-(3-phenylpropyl)carbamic acid is sourced from PubChem (CID 87438065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).