tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C21H32F3N5O3 — CID 122632347

IUPACtert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32F3N5O3/c1-12-15(16(25)28-18(26-12)21(22,23)24)7-6-14-8-10-29(11-9-14)17(30)13(2)27-19(31)32-20(3,4)5/h13-14H,6-11H2,1-5H3,(H,27,31)(H2,25,26,28)/t13-/m0/s1
InChIKeyJSRURVIQIDGITR-ZDUSSCGKSA-N
MW459.51 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 122632347) has the molecular formula C21H32F3N5O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID122632347
Molecular FormulaC21H32F3N5O3
Molecular Weight459.51 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32F3N5O3/c1-12-15(16(25)28-18(26-12)21(22,23)24)7-6-14-8-10-29(11-9-14)17(30)13(2)27-19(31)32-20(3,4)5/h13-14H,6-11H2,1-5H3,(H,27,31)(H2,25,26,28)/t13-/m0/s1
InChIKeyJSRURVIQIDGITR-ZDUSSCGKSA-N
XLogP3.47
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 122632347) is tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is JSRURVIQIDGITR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H32F3N5O3/c1-12-15(16(25)28-18(26-12)21(22,23)24)7-6-14-8-10-29(11-9-14)17(30)13(2)27-19(31)32-20(3,4)5/h13-14H,6-11H2,1-5H3,(H,27,31)(H2,25,26,28)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 459.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122632347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).