tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate

C22H26ClF3N4O4 — CID 176654749

IUPACtert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)C1
InChIInChI=1S/C22H26ClF3N4O4/c1-20(2,3)34-19(32)29-21(13-31)7-8-30(12-21)18-27-9-14(10-28-18)33-11-15-16(22(24,25)26)5-4-6-17(15)23/h4-6,9-10,31H,7-8,11-13H2,1-3H3,(H,29,32)
InChIKeyFTUKTNZSBUJVRW-UHFFFAOYSA-N
MW502.92 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 176654749) has the molecular formula C22H26ClF3N4O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID176654749
Molecular FormulaC22H26ClF3N4O4
Molecular Weight502.92 g/mol
Exact Mass502.16
IUPAC Nametert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)C1
InChIInChI=1S/C22H26ClF3N4O4/c1-20(2,3)34-19(32)29-21(13-31)7-8-30(12-21)18-27-9-14(10-28-18)33-11-15-16(22(24,25)26)5-4-6-17(15)23/h4-6,9-10,31H,7-8,11-13H2,1-3H3,(H,29,32)
InChIKeyFTUKTNZSBUJVRW-UHFFFAOYSA-N
XLogP4.19
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
CID 170608664
1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid
CID 170609018
3-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 170609039
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]imidazolidin-2-one
CID 175982314
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 171498916
tert-butyl N-[1-[[(2-chloro-6-fluorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243208
[1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazol-3-yl]methanol
CID 176829001
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142754886
N-[tert-butyl(dimethyl)-λ4-sulfanyl]-1-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-1,2,4-triazol-3-yl]methanamine
CID 176828845
[1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]imidazol-4-yl]methanol
CID 176828873
5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-2-yl)pyrimidine
CID 170608563
1-[5-[(2-tert-butyl-6-chlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-3-carboxamide
CID 176828923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate (CID 176654749) is tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1(CO)CCN(c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is FTUKTNZSBUJVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4/c1-20(2,3)34-19(32)29-21(13-31)7-8-30(12-21)18-27-9-14(10-28-18)33-11-15-16(22(24,25)26)5-4-6-17(15)23/h4-6,9-10,31H,7-8,11-13H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 502.92 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 176654749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).