2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C24H22ClF3N4O3 — CID 59841822

IUPAC2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCN1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H22ClF3N4O3/c25-19-3-1-2-17(16-19)21-8-9-29-22(30-21)32(20-6-4-18(5-7-20)24(26,27)28)23(33)35-15-12-31-10-13-34-14-11-31/h1-9,16H,10-15H2
InChIKeyAYAQWHMRVRYCRY-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.42
Rot. Bonds6

About 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 59841822) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID59841822
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Name2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(OCCN1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H22ClF3N4O3/c25-19-3-1-2-17(16-19)21-8-9-29-22(30-21)32(20-6-4-18(5-7-20)24(26,27)28)23(33)35-15-12-31-10-13-34-14-11-31/h1-9,16H,10-15H2
InChIKeyAYAQWHMRVRYCRY-UHFFFAOYSA-N
XLogP5.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 59841822) is 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is O=C(OCCN1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AYAQWHMRVRYCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c25-19-3-1-2-17(16-19)21-8-9-29-22(30-21)32(20-6-4-18(5-7-20)24(26,27)28)23(33)35-15-12-31-10-13-34-14-11-31/h1-9,16H,10-15H2.
What are the key properties of 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 506.91 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59841822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).