tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine

C29H50F6N4O2 — CID 175810514

IUPACtert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.FC(F)(F)C1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C17H29F3N2O2.C12H21F3N2/c1-16(2,3)24-15(23)22-10-4-13(5-11-22)12-21-8-6-14(7-9-21)17(18,19)20;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-14H,4-12H2,1-3H3;10-11,16H,1-9H2
InChIKeyAXCIBZYYZJFIME-UHFFFAOYSA-N
MW600.73 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine

tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine (PubChem CID 175810514) has the molecular formula C29H50F6N4O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
PubChem CID175810514
Molecular FormulaC29H50F6N4O2
Molecular Weight600.73 g/mol
Exact Mass600.38
IUPAC Nametert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.FC(F)(F)C1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C17H29F3N2O2.C12H21F3N2/c1-16(2,3)24-15(23)22-10-4-13(5-11-22)12-21-8-6-14(7-9-21)17(18,19)20;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-14H,4-12H2,1-3H3;10-11,16H,1-9H2
InChIKeyAXCIBZYYZJFIME-UHFFFAOYSA-N
XLogP6.17
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine (CID 175810514) is tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine is CC(C)(C)OC(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.FC(F)(F)C1CCN(CC2CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine?
The InChIKey is AXCIBZYYZJFIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2O2.C12H21F3N2/c1-16(2,3)24-15(23)22-10-4-13(5-11-22)12-21-8-6-14(7-9-21)17(18,19)20;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-14H,4-12H2,1-3H3;10-11,16H,1-9H2.
What are the key properties of tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine?
tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine has a molecular weight of 600.73 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 175810514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).