4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide

C23H26F4N4O5 — CID 167221156

IUPAC4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide
SMILESCOCCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)n3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C
InChIInChI=1S/C23H26F4N4O5/c1-11-14(24)6-5-13(17(11)35-10-9-34-4)16-12(2)22(3,23(25,26)27)36-18(16)21(33)31-15-7-8-29-20(30-15)19(28)32/h5-8,12,16,18H,9-10H2,1-4H3,(H2,28,32)(H,29,30,31,33)/t12-,16-,18+,22+/m1/s1
InChIKeyRYYYESXZQAPHFI-JETYEUMLSA-N
MW514.48 g/mol
LogP3.13
Rot. Bonds8

About 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide

4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide (PubChem CID 167221156) has the molecular formula C23H26F4N4O5 and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide
PubChem CID167221156
Molecular FormulaC23H26F4N4O5
Molecular Weight514.48 g/mol
Exact Mass514.18
IUPAC Name4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide
SMILESCOCCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)n3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C
InChIInChI=1S/C23H26F4N4O5/c1-11-14(24)6-5-13(17(11)35-10-9-34-4)16-12(2)22(3,23(25,26)27)36-18(16)21(33)31-15-7-8-29-20(30-15)19(28)32/h5-8,12,16,18H,9-10H2,1-4H3,(H2,28,32)(H,29,30,31,33)/t12-,16-,18+,22+/m1/s1
InChIKeyRYYYESXZQAPHFI-JETYEUMLSA-N
XLogP3.13
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide?
The IUPAC name of 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide (CID 167221156) is 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide is COCCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)n3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C.
What is the InChIKey of 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide?
The InChIKey is RYYYESXZQAPHFI-JETYEUMLSA-N. The full InChI is InChI=1S/C23H26F4N4O5/c1-11-14(24)6-5-13(17(11)35-10-9-34-4)16-12(2)22(3,23(25,26)27)36-18(16)21(33)31-15-7-8-29-20(30-15)19(28)32/h5-8,12,16,18H,9-10H2,1-4H3,(H2,28,32)(H,29,30,31,33)/t12-,16-,18+,22+/m1/s1.
What are the key properties of 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide?
4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide is sourced from PubChem (CID 167221156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).