benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate

C24H35F3N2O4 — CID 144903178

IUPACbenzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(CN(C(=O)C(F)(F)F)C2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1
InChIInChI=1S/C18H29F3N2O4.C6H6/c1-16(2,3)27-15(25)22-9-7-17(8-10-22,12-26-4)11-23(13-5-6-13)14(24)18(19,20)21;1-2-4-6-5-3-1/h13H,5-12H2,1-4H3;1-6H
InChIKeyLQJYURHCLZUNSR-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.89
Rot. Bonds5

About benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate

benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 144903178) has the molecular formula C24H35F3N2O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate
PubChem CID144903178
Molecular FormulaC24H35F3N2O4
Molecular Weight472.55 g/mol
Exact Mass472.25
IUPAC Namebenzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(CN(C(=O)C(F)(F)F)C2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1
InChIInChI=1S/C18H29F3N2O4.C6H6/c1-16(2,3)27-15(25)22-9-7-17(8-10-22,12-26-4)11-23(13-5-6-13)14(24)18(19,20)21;1-2-4-6-5-3-1/h13H,5-12H2,1-4H3;1-6H
InChIKeyLQJYURHCLZUNSR-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate (CID 144903178) is benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate is COCC1(CN(C(=O)C(F)(F)F)C2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1.
What is the InChIKey of benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is LQJYURHCLZUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O4.C6H6/c1-16(2,3)27-15(25)22-9-7-17(8-10-22,12-26-4)11-23(13-5-6-13)14(24)18(19,20)21;1-2-4-6-5-3-1/h13H,5-12H2,1-4H3;1-6H.
What are the key properties of benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate?
benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 144903178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).