2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine

C44H57ClF6N6O4 — CID 159893793

IUPAC2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(C(F)(F)F)C3)c2)n1.FC(F)(F)C1CCNC1
InChIInChI=1S/C22H28F3N3O2.C17H21ClN2O2.C5H8F3N/c1-3-18-7-9-26-21(27-18)14-16-5-6-19(29-2)20(13-16)30-12-4-10-28-11-8-17(15-28)22(23,24)25;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-5(7,8)4-1-2-9-3-4/h5-7,9,13,17H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4,9H,1-3H2
InChIKeyNVBWPLYFGXOOQY-UHFFFAOYSA-N
MW883.42 g/mol
LogP9.10
Rot. Bonds17

About 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine

2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine (PubChem CID 159893793) has the molecular formula C44H57ClF6N6O4 and a molecular weight of 883.42 g/mol. Its IUPAC name is 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine
PubChem CID159893793
Molecular FormulaC44H57ClF6N6O4
Molecular Weight883.42 g/mol
Exact Mass882.40
IUPAC Name2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(C(F)(F)F)C3)c2)n1.FC(F)(F)C1CCNC1
InChIInChI=1S/C22H28F3N3O2.C17H21ClN2O2.C5H8F3N/c1-3-18-7-9-26-21(27-18)14-16-5-6-19(29-2)20(13-16)30-12-4-10-28-11-8-17(15-28)22(23,24)25;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-5(7,8)4-1-2-9-3-4/h5-7,9,13,17H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4,9H,1-3H2
InChIKeyNVBWPLYFGXOOQY-UHFFFAOYSA-N
XLogP9.10
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.42
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine (CID 159893793) is 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine is CCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(C(F)(F)F)C3)c2)n1.FC(F)(F)C1CCNC1.
What is the InChIKey of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine?
The InChIKey is NVBWPLYFGXOOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2.C17H21ClN2O2.C5H8F3N/c1-3-18-7-9-26-21(27-18)14-16-5-6-19(29-2)20(13-16)30-12-4-10-28-11-8-17(15-28)22(23,24)25;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-5(7,8)4-1-2-9-3-4/h5-7,9,13,17H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4,9H,1-3H2.
What are the key properties of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine?
2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine has a molecular weight of 883.42 g/mol, XLogP of 9.10, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 159893793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).