2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine

C27H23ClF3N — CID 139872731

IUPAC2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
SMILESCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H23ClF3N/c1-2-17-4-10-22(32-16-17)11-5-18-6-12-23-21(13-18)9-8-20(27(23)31)7-3-19-14-24(29)26(28)25(30)15-19/h4,6,8-10,12-16H,2-3,5,7,11H2,1H3
InChIKeyBBKRLCOSOVDGGB-UHFFFAOYSA-N
MW453.94 g/mol
LogP7.44
Rot. Bonds7

About 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine

2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine (PubChem CID 139872731) has the molecular formula C27H23ClF3N and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
PubChem CID139872731
Molecular FormulaC27H23ClF3N
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
SMILESCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H23ClF3N/c1-2-17-4-10-22(32-16-17)11-5-18-6-12-23-21(13-18)9-8-20(27(23)31)7-3-19-14-24(29)26(28)25(30)15-19/h4,6,8-10,12-16H,2-3,5,7,11H2,1H3
InChIKeyBBKRLCOSOVDGGB-UHFFFAOYSA-N
XLogP7.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139872989
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139872467
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139873560
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
CID 139871614
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
CID 139873534
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propylpyridine
CID 139872572
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyrimidine
CID 139875515
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
CID 139872473
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139875702
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
CID 139873968

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine?
The IUPAC name of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine (CID 139872731) is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine.
What is the SMILES notation for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine?
The canonical SMILES for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine is CCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine?
The InChIKey is BBKRLCOSOVDGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N/c1-2-17-4-10-22(32-16-17)11-5-18-6-12-23-21(13-18)9-8-20(27(23)31)7-3-19-14-24(29)26(28)25(30)15-19/h4,6,8-10,12-16H,2-3,5,7,11H2,1H3.
What are the key properties of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine?
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine has a molecular weight of 453.94 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine is sourced from PubChem (CID 139872731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).