[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate

C31H37F3N2O4 — CID 22913209

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C31H37F3N2O4/c1-4-6-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29-35-19-27(20-36-29)39-21-28(31(32,33)34)40-30(37)22(3)38-18-7-5-2/h10-17,19-20,22,28H,4-9,18,21H2,1-3H3
InChIKeyRYUSVFCUZVIYGF-UHFFFAOYSA-N
MW558.64 g/mol
LogP7.60
Rot. Bonds15

About [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate

[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (PubChem CID 22913209) has the molecular formula C31H37F3N2O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
PubChem CID22913209
Molecular FormulaC31H37F3N2O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C31H37F3N2O4/c1-4-6-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29-35-19-27(20-36-29)39-21-28(31(32,33)34)40-30(37)22(3)38-18-7-5-2/h10-17,19-20,22,28H,4-9,18,21H2,1-3H3
InChIKeyRYUSVFCUZVIYGF-UHFFFAOYSA-N
XLogP7.60
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (CID 22913209) is [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is CCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The InChIKey is RYUSVFCUZVIYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O4/c1-4-6-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29-35-19-27(20-36-29)39-21-28(31(32,33)34)40-30(37)22(3)38-18-7-5-2/h10-17,19-20,22,28H,4-9,18,21H2,1-3H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate has a molecular weight of 558.64 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is sourced from PubChem (CID 22913209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).