tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate

C23H24F6N2O3 — CID 140558276

IUPACtert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C23H24F6N2O3/c1-20(2,3)34-19(32)31-12-21(4-5-21)13-33-18-8-15(10-30-11-18)14-6-16(22(24,25)26)9-17(7-14)23(27,28)29/h6-11H,4-5,12-13H2,1-3H3,(H,31,32)
InChIKeyVLGGZYDJZSITRF-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.47
Rot. Bonds6

About tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate (PubChem CID 140558276) has the molecular formula C23H24F6N2O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
PubChem CID140558276
Molecular FormulaC23H24F6N2O3
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC Nametert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C23H24F6N2O3/c1-20(2,3)34-19(32)31-12-21(4-5-21)13-33-18-8-15(10-30-11-18)14-6-16(22(24,25)26)9-17(7-14)23(27,28)29/h6-11H,4-5,12-13H2,1-3H3,(H,31,32)
InChIKeyVLGGZYDJZSITRF-UHFFFAOYSA-N
XLogP6.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate (CID 140558276) is tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(COc2cncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate?
The InChIKey is VLGGZYDJZSITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O3/c1-20(2,3)34-19(32)31-12-21(4-5-21)13-33-18-8-15(10-30-11-18)14-6-16(22(24,25)26)9-17(7-14)23(27,28)29/h6-11H,4-5,12-13H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate has a molecular weight of 490.44 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 140558276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).