tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate

C20H30F3N5O2 — CID 145433487

IUPACtert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)30-18(29)24-13-14-6-10-28(11-7-14)16-12-15(27-8-4-5-9-27)25-17(26-16)20(21,22)23/h12,14H,4-11,13H2,1-3H3,(H,24,29)
InChIKeyCSNHHNADZWGQEO-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 145433487) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
PubChem CID145433487
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC Nametert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)30-18(29)24-13-14-6-10-28(11-7-14)16-12-15(27-8-4-5-9-27)25-17(26-16)20(21,22)23/h12,14H,4-11,13H2,1-3H3,(H,24,29)
InChIKeyCSNHHNADZWGQEO-UHFFFAOYSA-N
XLogP3.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
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tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
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tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
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tert-butyl N-(cyclobutylmethyl)carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
CID 145433533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate (CID 145433487) is tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is CSNHHNADZWGQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-19(2,3)30-18(29)24-13-14-6-10-28(11-7-14)16-12-15(27-8-4-5-9-27)25-17(26-16)20(21,22)23/h12,14H,4-11,13H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 429.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 145433487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).