N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide

C20H22F3N3O2 — CID 71796993

IUPACN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C20H22F3N3O2/c1-14-13-16(20(21,22)23)26-17(25-14)7-10-24-18(27)19(8-11-28-12-9-19)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,24,27)
InChIKeyBHRWJRXDHFPSHO-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.21
Rot. Bonds5

About N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide (PubChem CID 71796993) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide
PubChem CID71796993
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C20H22F3N3O2/c1-14-13-16(20(21,22)23)26-17(25-14)7-10-24-18(27)19(8-11-28-12-9-19)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,24,27)
InChIKeyBHRWJRXDHFPSHO-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide (CID 71796993) is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)C2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide?
The InChIKey is BHRWJRXDHFPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-14-13-16(20(21,22)23)26-17(25-14)7-10-24-18(27)19(8-11-28-12-9-19)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,24,27).
What are the key properties of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide?
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 71796993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).