tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C27H36F2N2O3 — CID 118429959

IUPACtert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H36F2N2O3/c1-17(2)15-27(6,31-25(32)34-26(3,4)5)16-33-23-10-9-19(13-21(23)18-7-8-18)20-11-12-30-22(14-20)24(28)29/h9-14,17-18,24H,7-8,15-16H2,1-6H3,(H,31,32)/t27-/m0/s1
InChIKeyQTZOKBYBNSRILE-MHZLTWQESA-N
MW474.59 g/mol
LogP7.27
Rot. Bonds9

About tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429959) has the molecular formula C27H36F2N2O3 and a molecular weight of 474.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429959
Molecular FormulaC27H36F2N2O3
Molecular Weight474.59 g/mol
Exact Mass474.27
IUPAC Nametert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H36F2N2O3/c1-17(2)15-27(6,31-25(32)34-26(3,4)5)16-33-23-10-9-19(13-21(23)18-7-8-18)20-11-12-30-22(14-20)24(28)29/h9-14,17-18,24H,7-8,15-16H2,1-6H3,(H,31,32)/t27-/m0/s1
InChIKeyQTZOKBYBNSRILE-MHZLTWQESA-N
XLogP7.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429959) is tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is QTZOKBYBNSRILE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36F2N2O3/c1-17(2)15-27(6,31-25(32)34-26(3,4)5)16-33-23-10-9-19(13-21(23)18-7-8-18)20-11-12-30-22(14-20)24(28)29/h9-14,17-18,24H,7-8,15-16H2,1-6H3,(H,31,32)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 474.59 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).