2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine

C32H34F4N2O2 — CID 139871770

IUPAC2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine
SMILESCCCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1
InChIInChI=1S/C32H34F4N2O2/c1-2-3-4-5-6-19-39-28-21-37-30(38-22-28)18-11-24-10-17-29-26(20-24)14-13-25(31(29)33)12-7-23-8-15-27(16-9-23)40-32(34,35)36/h8-10,13-17,20-22H,2-7,11-12,18-19H2,1H3
InChIKeyIFWIGGVSQIXDQG-UHFFFAOYSA-N
MW554.63 g/mol
LogP8.59
Rot. Bonds14

About 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine

2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine (PubChem CID 139871770) has the molecular formula C32H34F4N2O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine.

Molecular Properties

Compound Name2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine
PubChem CID139871770
Molecular FormulaC32H34F4N2O2
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine
SMILESCCCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1
InChIInChI=1S/C32H34F4N2O2/c1-2-3-4-5-6-19-39-28-21-37-30(38-22-28)18-11-24-10-17-29-26(20-24)14-13-25(31(29)33)12-7-23-8-15-27(16-9-23)40-32(34,35)36/h8-10,13-17,20-22H,2-7,11-12,18-19H2,1H3
InChIKeyIFWIGGVSQIXDQG-UHFFFAOYSA-N
XLogP8.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
CID 139870907
5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
CID 139874599
5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139873550
4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
CID 139874910
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139875076
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139871047
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139873979
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
CID 139873607

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine?
The IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine (CID 139871770) is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine.
What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine?
The canonical SMILES for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine is CCCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine?
The InChIKey is IFWIGGVSQIXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N2O2/c1-2-3-4-5-6-19-39-28-21-37-30(38-22-28)18-11-24-10-17-29-26(20-24)14-13-25(31(29)33)12-7-23-8-15-27(16-9-23)40-32(34,35)36/h8-10,13-17,20-22H,2-7,11-12,18-19H2,1H3.
What are the key properties of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine?
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine has a molecular weight of 554.63 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine is sourced from PubChem (CID 139871770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).