N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

C33H37F3N4 — CID 21331818

IUPACN-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCCc1ccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c(CCC)c1
InChIInChI=1S/C33H37F3N4/c1-3-5-24-9-14-32(26(21-24)6-4-2)40-19-17-39(18-20-40)23-25-7-11-28(12-8-25)38-30-15-16-37-31-22-27(33(34,35)36)10-13-29(30)31/h7-16,21-22H,3-6,17-20,23H2,1-2H3,(H,37,38)
InChIKeySDRVKGVOCSVARM-UHFFFAOYSA-N
MW546.68 g/mol
LogP8.22
Rot. Bonds9

About N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21331818) has the molecular formula C33H37F3N4 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21331818
Molecular FormulaC33H37F3N4
Molecular Weight546.68 g/mol
Exact Mass546.30
IUPAC NameN-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCCCc1ccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c(CCC)c1
InChIInChI=1S/C33H37F3N4/c1-3-5-24-9-14-32(26(21-24)6-4-2)40-19-17-39(18-20-40)23-25-7-11-28(12-8-25)38-30-15-16-37-31-22-27(33(34,35)36)10-13-29(30)31/h7-16,21-22H,3-6,17-20,23H2,1-2H3,(H,37,38)
InChIKeySDRVKGVOCSVARM-UHFFFAOYSA-N
XLogP8.22
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21331818) is N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is CCCc1ccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)c(CCC)c1.
What is the InChIKey of N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is SDRVKGVOCSVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4/c1-3-5-24-9-14-32(26(21-24)6-4-2)40-19-17-39(18-20-40)23-25-7-11-28(12-8-25)38-30-15-16-37-31-22-27(33(34,35)36)10-13-29(30)31/h7-16,21-22H,3-6,17-20,23H2,1-2H3,(H,37,38).
What are the key properties of N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 546.68 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,4-dipropylphenyl)piperazin-1-yl]methyl]phenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21331818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).