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

C27H29F4N3O5 — CID 122502771

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OCCO
InChIInChI=1S/C27H29F4N3O5/c1-25(2,32)18-13-20(16-4-7-19(28)8-5-16)34-23(14-18)26(37,27(29,30)31)15-33-24(36)17-6-9-21(38-3)22(12-17)39-11-10-35/h4-9,12-14,35,37H,10-11,15,32H2,1-3H3,(H,33,36)
InChIKeyRILYZJUQRWRGSW-UHFFFAOYSA-N
MW551.54 g/mol
LogP3.64
Rot. Bonds10

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

N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide (PubChem CID 122502771) has the molecular formula C27H29F4N3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
PubChem CID122502771
Molecular FormulaC27H29F4N3O5
Molecular Weight551.54 g/mol
Exact Mass551.20
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OCCO
InChIInChI=1S/C27H29F4N3O5/c1-25(2,32)18-13-20(16-4-7-19(28)8-5-16)34-23(14-18)26(37,27(29,30)31)15-33-24(36)17-6-9-21(38-3)22(12-17)39-11-10-35/h4-9,12-14,35,37H,10-11,15,32H2,1-3H3,(H,33,36)
InChIKeyRILYZJUQRWRGSW-UHFFFAOYSA-N
XLogP3.64
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide (CID 122502771) is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide is COc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OCCO.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The InChIKey is RILYZJUQRWRGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O5/c1-25(2,32)18-13-20(16-4-7-19(28)8-5-16)34-23(14-18)26(37,27(29,30)31)15-33-24(36)17-6-9-21(38-3)22(12-17)39-11-10-35/h4-9,12-14,35,37H,10-11,15,32H2,1-3H3,(H,33,36).
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide has a molecular weight of 551.54 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(2-hydroxyethoxy)-4-methoxybenzamide is sourced from PubChem (CID 122502771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).