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

C29H31F4N3O5 — CID 122502986

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

N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide (PubChem CID 122502986) has the molecular formula C29H31F4N3O5 and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 122502986
• Molecular Formula: C29H31F4N3O5
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.22
• IUPAC Name: N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide
• SMILES: CC(C)(N)c1cc(-c2ccc(F)cc2)nc([C@](O)(CNC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1
• InChI: InChI=1S/C29H31F4N3O5/c1-27(2,34)19-14-22(17-3-6-20(30)7-4-17)36-25(15-19)28(39,29(31,32)33)16-35-26(38)18-5-10-23(40-12-11-37)24(13-18)41-21-8-9-21/h3-7,10,13-15,21,37,39H,8-9,11-12,16,34H2,1-2H3,(H,35,38)/t28-/m1/s1
• InChIKey: SXHWYVXYPCBMMV-MUUNZHRXSA-N
• XLogP: 4.17
• TPSA: 126.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide (CID 122502986) is N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide is CC(C)(N)c1cc(-c2ccc(F)cc2)nc([C@](O)(CNC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.

What is the InChIKey of N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide?

The InChIKey is SXHWYVXYPCBMMV-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31F4N3O5/c1-27(2,34)19-14-22(17-3-6-20(30)7-4-17)36-25(15-19)28(39,29(31,32)33)16-35-26(38)18-5-10-23(40-12-11-37)24(13-18)41-21-8-9-21/h3-7,10,13-15,21,37,39H,8-9,11-12,16,34H2,1-2H3,(H,35,38)/t28-/m1/s1.

What are the key properties of N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide?

N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide has a molecular weight of 577.58 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 122502986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).