2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine

C22H17ClF6N2O — CID 18332030

IUPAC2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)nc1
InChIInChI=1S/C22H17ClF6N2O/c1-2-3-4-5-12-10-30-21(31-11-12)14-6-15(23)19(16(24)9-14)13-7-17(25)20(18(26)8-13)32-22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyRWDBSNRLXKWVBH-UHFFFAOYSA-N
MW474.83 g/mol
LogP7.51
Rot. Bonds7

About 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine

2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine (PubChem CID 18332030) has the molecular formula C22H17ClF6N2O and a molecular weight of 474.83 g/mol. Its IUPAC name is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine
PubChem CID18332030
Molecular FormulaC22H17ClF6N2O
Molecular Weight474.83 g/mol
Exact Mass474.09
IUPAC Name2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)nc1
InChIInChI=1S/C22H17ClF6N2O/c1-2-3-4-5-12-10-30-21(31-11-12)14-6-15(23)19(16(24)9-14)13-7-17(25)20(18(26)8-13)32-22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyRWDBSNRLXKWVBH-UHFFFAOYSA-N
XLogP7.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
5-(4-Chlorophenyl)-2-phenoxypyrimidine
CID 1472449
5-(4-Chlorophenyl)-2-(3-methylphenoxy)pyrimidine
CID 1472454
2-(4-Chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine
CID 1472468
5-(4-Chlorophenyl)-2-(4-methylphenoxy)pyrimidine
CID 2767910
5-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3235150
5-(1-Chloro-7-methoxynaphthalen-2-yl)pyrimidine
CID 71818233
5-(3-Chloro-4-methoxyphenyl)-4-phenylpyrimidin-2-amine
CID 134142882
(2-Chlorophenyl)-(4-methoxyphenyl)-pyrimidin-5-ylmethanol
CID 56662126
N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 4246647
5-Hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3126286
5-(4-Butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine
CID 3540134

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine (CID 18332030) is 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)nc1.
What is the InChIKey of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine?
The InChIKey is RWDBSNRLXKWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N2O/c1-2-3-4-5-12-10-30-21(31-11-12)14-6-15(23)19(16(24)9-14)13-7-17(25)20(18(26)8-13)32-22(27,28)29/h6-11H,2-5H2,1H3.
What are the key properties of 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine?
2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 474.83 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 18332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).