pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C22H17ClF3N5O4 — CID 68759527

IUPACpyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESO=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)Oc1cncnc1
InChIInChI=1S/C22H17ClF3N5O4/c23-16-7-13(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-19(32)21(5-6-21)31-20(33)35-14-8-27-12-28-9-14/h1-4,7-10,12H,5-6,11H2,(H,30,32)(H,31,33)
InChIKeyIRRSAELMNUUEDB-UHFFFAOYSA-N
MW507.86 g/mol
LogP4.27
Rot. Bonds7

About pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 68759527) has the molecular formula C22H17ClF3N5O4 and a molecular weight of 507.86 g/mol. Its IUPAC name is pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
PubChem CID68759527
Molecular FormulaC22H17ClF3N5O4
Molecular Weight507.86 g/mol
Exact Mass507.09
IUPAC Namepyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESO=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)Oc1cncnc1
InChIInChI=1S/C22H17ClF3N5O4/c23-16-7-13(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-19(32)21(5-6-21)31-20(33)35-14-8-27-12-28-9-14/h1-4,7-10,12H,5-6,11H2,(H,30,32)(H,31,33)
InChIKeyIRRSAELMNUUEDB-UHFFFAOYSA-N
XLogP4.27
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 68759527) is pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is O=C(NC1(C(=O)NCc2ncc(Oc3ccccc3C(F)(F)F)cc2Cl)CC1)Oc1cncnc1.
What is the InChIKey of pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is IRRSAELMNUUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O4/c23-16-7-13(34-18-4-2-1-3-15(18)22(24,25)26)10-29-17(16)11-30-19(32)21(5-6-21)31-20(33)35-14-8-27-12-28-9-14/h1-4,7-10,12H,5-6,11H2,(H,30,32)(H,31,33).
What are the key properties of pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 507.86 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 68759527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).