2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine

C29H26ClF3N2 — CID 139875702

IUPAC2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
SMILESC/C=C/CCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H26ClF3N2/c1-2-3-4-5-21-17-34-27(35-18-21)13-8-19-7-12-24-23(14-19)11-10-22(29(24)33)9-6-20-15-25(31)28(30)26(32)16-20/h2-3,7,10-12,14-18H,4-6,8-9,13H2,1H3/b3-2+
InChIKeySZFIDMIBUDVYFM-NSCUHMNNSA-N
MW494.99 g/mol
LogP7.78
Rot. Bonds9

About 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine

2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 139875702) has the molecular formula C29H26ClF3N2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
PubChem CID139875702
Molecular FormulaC29H26ClF3N2
Molecular Weight494.99 g/mol
Exact Mass494.17
IUPAC Name2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
SMILESC/C=C/CCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H26ClF3N2/c1-2-3-4-5-21-17-34-27(35-18-21)13-8-19-7-12-24-23(14-19)11-10-22(29(24)33)9-6-20-15-25(31)28(30)26(32)16-20/h2-3,7,10-12,14-18H,4-6,8-9,13H2,1H3/b3-2+
InChIKeySZFIDMIBUDVYFM-NSCUHMNNSA-N
XLogP7.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139872848
5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139874315
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]naphthalene
CID 139872490
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139875379
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
CID 139872731
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyrimidine
CID 139875515
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139875026
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]naphthalene
CID 139870822
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139872846
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyrimidine
CID 139873515
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858547
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine
CID 139874928

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-[(E)-pent-3-enyl]pyrimidine?
The IUPAC name of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 139875702) is 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.
What is the SMILES notation for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?
The canonical SMILES for 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(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-[(E)-pent-3-enyl]pyrimidine?
The InChIKey is SZFIDMIBUDVYFM-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H26ClF3N2/c1-2-3-4-5-21-17-34-27(35-18-21)13-8-19-7-12-24-23(14-19)11-10-22(29(24)33)9-6-20-15-25(31)28(30)26(32)16-20/h2-3,7,10-12,14-18H,4-6,8-9,13H2,1H3/b3-2+.
What are the key properties of 2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 494.99 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 139875702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).