[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate

C32H45F3N2O2 — CID 70180224

IUPAC[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
SMILESCCCCCC[C@H](C(=O)Oc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C32H45F3N2O2/c1-2-3-4-11-18-29(32(33,34)35)31(38)39-28-21-19-27(20-22-28)30-36-23-26(24-37-30)17-10-8-6-5-7-9-14-25-15-12-13-16-25/h19-25,29H,2-18H2,1H3/t29-/m1/s1
InChIKeyDEZIGZQZGOGFKG-GDLZYMKVSA-N
MW546.72 g/mol
LogP9.66
Rot. Bonds17

About [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate

[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate (PubChem CID 70180224) has the molecular formula C32H45F3N2O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate.

Molecular Properties

Compound Name[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
PubChem CID70180224
Molecular FormulaC32H45F3N2O2
Molecular Weight546.72 g/mol
Exact Mass546.34
IUPAC Name[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
SMILESCCCCCC[C@H](C(=O)Oc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C32H45F3N2O2/c1-2-3-4-11-18-29(32(33,34)35)31(38)39-28-21-19-27(20-22-28)30-36-23-26(24-37-30)17-10-8-6-5-7-9-14-25-15-12-13-16-25/h19-25,29H,2-18H2,1H3/t29-/m1/s1
InChIKeyDEZIGZQZGOGFKG-GDLZYMKVSA-N
XLogP9.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
CID 19083542
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
CID 19083468
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108

Frequently Asked Questions

What is the IUPAC name of [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate?
The IUPAC name of [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate (CID 70180224) is [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate.
What is the SMILES notation for [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate?
The canonical SMILES for [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate is CCCCCC[C@H](C(=O)Oc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1)C(F)(F)F.
What is the InChIKey of [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate?
The InChIKey is DEZIGZQZGOGFKG-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H45F3N2O2/c1-2-3-4-11-18-29(32(33,34)35)31(38)39-28-21-19-27(20-22-28)30-36-23-26(24-37-30)17-10-8-6-5-7-9-14-25-15-12-13-16-25/h19-25,29H,2-18H2,1H3/t29-/m1/s1.
What are the key properties of [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate?
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate has a molecular weight of 546.72 g/mol, XLogP of 9.66, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate is sourced from PubChem (CID 70180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).