1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine

C26H30F4N2O — CID 10322107

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine
SMILESCCCNC(Cc1ccnc2ccccc12)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F
InChIInChI=1S/C26H30F4N2O/c1-5-13-32-25(26(28,29)30,16-18-12-14-31-22-9-7-6-8-20(18)22)17-24(2,3)21-15-19(27)10-11-23(21)33-4/h6-12,14-15,32H,5,13,16-17H2,1-4H3
InChIKeyPQZUXFRAAVJBQD-UHFFFAOYSA-N
MW462.53 g/mol
LogP6.59
Rot. Bonds9

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine (PubChem CID 10322107) has the molecular formula C26H30F4N2O and a molecular weight of 462.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine
PubChem CID10322107
Molecular FormulaC26H30F4N2O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine
SMILESCCCNC(Cc1ccnc2ccccc12)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F
InChIInChI=1S/C26H30F4N2O/c1-5-13-32-25(26(28,29)30,16-18-12-14-31-22-9-7-6-8-20(18)22)17-24(2,3)21-15-19(27)10-11-23(21)33-4/h6-12,14-15,32H,5,13,16-17H2,1-4H3
InChIKeyPQZUXFRAAVJBQD-UHFFFAOYSA-N
XLogP6.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine (CID 10322107) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine is CCCNC(Cc1ccnc2ccccc12)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine?
The InChIKey is PQZUXFRAAVJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O/c1-5-13-32-25(26(28,29)30,16-18-12-14-31-22-9-7-6-8-20(18)22)17-24(2,3)21-15-19(27)10-11-23(21)33-4/h6-12,14-15,32H,5,13,16-17H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine has a molecular weight of 462.53 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine is sourced from PubChem (CID 10322107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).