tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

C15H21F5N4O2 — CID 138514505

IUPACtert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21F5N4O2/c1-9(24(8-11(16)17)13(25)26-14(2,3)4)5-21-12-22-6-10(7-23-12)15(18,19)20/h6-7,9,11H,5,8H2,1-4H3,(H,21,22,23)/t9-/m0/s1
InChIKeyHOVABJLOQZGUPD-VIFPVBQESA-N
MW384.35 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 138514505) has the molecular formula C15H21F5N4O2 and a molecular weight of 384.35 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID138514505
Molecular FormulaC15H21F5N4O2
Molecular Weight384.35 g/mol
Exact Mass384.16
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21F5N4O2/c1-9(24(8-11(16)17)13(25)26-14(2,3)4)5-21-12-22-6-10(7-23-12)15(18,19)20/h6-7,9,11H,5,8H2,1-4H3,(H,21,22,23)/t9-/m0/s1
InChIKeyHOVABJLOQZGUPD-VIFPVBQESA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 138514505) is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](CNc1ncc(C(F)(F)F)cn1)N(CC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is HOVABJLOQZGUPD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21F5N4O2/c1-9(24(8-11(16)17)13(25)26-14(2,3)4)5-21-12-22-6-10(7-23-12)15(18,19)20/h6-7,9,11H,5,8H2,1-4H3,(H,21,22,23)/t9-/m0/s1.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 384.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 138514505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).