N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C28H31F4N3O5 — CID 122502845

IUPACN-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)CCN)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H31F4N3O5/c1-17(9-10-33)20-13-22(18-3-6-21(29)7-4-18)35-25(15-20)27(38,28(30,31)32)16-34-26(37)19-5-8-23(40-12-11-36)24(14-19)39-2/h3-8,13-15,17,36,38H,9-12,16,33H2,1-2H3,(H,34,37)
InChIKeyGFWYHOYMKUALJT-UHFFFAOYSA-N
MW565.56 g/mol
LogP3.90
Rot. Bonds12

About N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 122502845) has the molecular formula C28H31F4N3O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID122502845
Molecular FormulaC28H31F4N3O5
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC NameN-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)CCN)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H31F4N3O5/c1-17(9-10-33)20-13-22(18-3-6-21(29)7-4-18)35-25(15-20)27(38,28(30,31)32)16-34-26(37)19-5-8-23(40-12-11-36)24(14-19)39-2/h3-8,13-15,17,36,38H,9-12,16,33H2,1-2H3,(H,34,37)
InChIKeyGFWYHOYMKUALJT-UHFFFAOYSA-N
XLogP3.90
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 122502845) is N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)CCN)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.
What is the InChIKey of N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is GFWYHOYMKUALJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O5/c1-17(9-10-33)20-13-22(18-3-6-21(29)7-4-18)35-25(15-20)27(38,28(30,31)32)16-34-26(37)19-5-8-23(40-12-11-36)24(14-19)39-2/h3-8,13-15,17,36,38H,9-12,16,33H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 565.56 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-aminobutan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 122502845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).