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

C28H31F4N3O5 — CID 122503214

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OC[C@@H](C)O
InChIInChI=1S/C28H31F4N3O5/c1-16(36)14-40-23-11-18(7-10-22(23)39-4)25(37)34-15-27(38,28(30,31)32)24-13-19(26(2,3)33)12-21(35-24)17-5-8-20(29)9-6-17/h5-13,16,36,38H,14-15,33H2,1-4H3,(H,34,37)/t16-,27?/m1/s1
InChIKeyNOTNYPSEKHIXAW-DKEDTHNGSA-N
MW565.56 g/mol
LogP4.03
Rot. Bonds10

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

N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide (PubChem CID 122503214) has the molecular formula C28H31F4N3O5 and a molecular weight of 565.56 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-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide
PubChem CID122503214
Molecular FormulaC28H31F4N3O5
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OC[C@@H](C)O
InChIInChI=1S/C28H31F4N3O5/c1-16(36)14-40-23-11-18(7-10-22(23)39-4)25(37)34-15-27(38,28(30,31)32)24-13-19(26(2,3)33)12-21(35-24)17-5-8-20(29)9-6-17/h5-13,16,36,38H,14-15,33H2,1-4H3,(H,34,37)/t16-,27?/m1/s1
InChIKeyNOTNYPSEKHIXAW-DKEDTHNGSA-N
XLogP4.03
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide (CID 122503214) is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc1OC[C@@H](C)O.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide?
The InChIKey is NOTNYPSEKHIXAW-DKEDTHNGSA-N. The full InChI is InChI=1S/C28H31F4N3O5/c1-16(36)14-40-23-11-18(7-10-22(23)39-4)25(37)34-15-27(38,28(30,31)32)24-13-19(26(2,3)33)12-21(35-24)17-5-8-20(29)9-6-17/h5-13,16,36,38H,14-15,33H2,1-4H3,(H,34,37)/t16-,27?/m1/s1.
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-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide has a molecular weight of 565.56 g/mol, XLogP of 4.03, 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-[(2R)-2-hydroxypropoxy]-4-methoxybenzamide is sourced from PubChem (CID 122503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).