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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Related Compounds

tert-butyl N-[[1-[[5-(4-chlorophenyl)-6-methyl-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 140558225
tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 164938342
tert-butyl N-[[1-[[(5-bromo-3-pyridinyl)-methylamino]methyl]cyclopropyl]methyl]carbamate
CID 140558253
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
CID 126601652
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
tert-butyl N-[[1-(3-chloro-5-pyridin-3-yl-2-pyridinyl)cyclopropyl]methyl]carbamate
CID 163404581
tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate
CID 67309118
methyl 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 169133865
tert-butyl N-[[1-[3-amino-5-(3,5-dimethylphenyl)-4-pyridinyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 140684114
2-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 163370850

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).