tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate

C16H15ClF3N3O3 — CID 87629672

IUPACtert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3/c1-15(2,3)26-14(24)22-9-5-4-6-10(7-9)25-12-11(16(18,19)20)8-21-13(17)23-12/h4-8H,1-3H3,(H,22,24)
InChIKeyBXWMVVGHPPSDTI-UHFFFAOYSA-N
MW389.76 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate

tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate (PubChem CID 87629672) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
PubChem CID87629672
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Nametert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3/c1-15(2,3)26-14(24)22-9-5-4-6-10(7-9)25-12-11(16(18,19)20)8-21-13(17)23-12/h4-8H,1-3H3,(H,22,24)
InChIKeyBXWMVVGHPPSDTI-UHFFFAOYSA-N
XLogP5.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 156784847
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
CID 177203936
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate (CID 87629672) is tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate?
The InChIKey is BXWMVVGHPPSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-15(2,3)26-14(24)22-9-5-4-6-10(7-9)25-12-11(16(18,19)20)8-21-13(17)23-12/h4-8H,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate?
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate has a molecular weight of 389.76 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate is sourced from PubChem (CID 87629672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).