tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate

C21H29F6N5O4 — CID 123367368

IUPACtert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN1C2CCC1COC2)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C21H29F6N5O4/c1-18(2,3)36-17(33)30-8-13(9-32-14-4-5-15(32)11-35-10-14)31-16-28-6-12(7-29-16)19(34,20(22,23)24)21(25,26)27/h6-7,13-15,34H,4-5,8-11H2,1-3H3,(H,30,33)(H,28,29,31)
InChIKeyBVULLYUTKJSLAJ-UHFFFAOYSA-N
MW529.48 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate

tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate (PubChem CID 123367368) has the molecular formula C21H29F6N5O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate
PubChem CID123367368
Molecular FormulaC21H29F6N5O4
Molecular Weight529.48 g/mol
Exact Mass529.21
IUPAC Nametert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN1C2CCC1COC2)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C21H29F6N5O4/c1-18(2,3)36-17(33)30-8-13(9-32-14-4-5-15(32)11-35-10-14)31-16-28-6-12(7-29-16)19(34,20(22,23)24)21(25,26)27/h6-7,13-15,34H,4-5,8-11H2,1-3H3,(H,30,33)(H,28,29,31)
InChIKeyBVULLYUTKJSLAJ-UHFFFAOYSA-N
XLogP2.96
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate (CID 123367368) is tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC(CN1C2CCC1COC2)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate?
The InChIKey is BVULLYUTKJSLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F6N5O4/c1-18(2,3)36-17(33)30-8-13(9-32-14-4-5-15(32)11-35-10-14)31-16-28-6-12(7-29-16)19(34,20(22,23)24)21(25,26)27/h6-7,13-15,34H,4-5,8-11H2,1-3H3,(H,30,33)(H,28,29,31).
What are the key properties of tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate?
tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate has a molecular weight of 529.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]carbamate is sourced from PubChem (CID 123367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).