3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide

C27H23F4N5O3 — CID 57406247

About 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide

3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 57406247) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide
• PubChem CID: 57406247
• Molecular Formula: C27H23F4N5O3
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide
• SMILES: Cn1cnc(C[C@H](NC(=O)CC(F)(F)F)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
• InChI: InChI=1S/C27H23F4N5O3/c1-36-15-19(32-16-36)13-23(34-25(37)14-27(29,30)31)26(38)35-24-4-2-3-22(33-24)17-5-9-20(10-6-17)39-21-11-7-18(28)8-12-21/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,33,35,38)/t23-/m0/s1
• InChIKey: UNYRSKJJERSNEM-QHCPKHFHSA-N
• XLogP: 5.03
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide (CID 57406247) is 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide is Cn1cnc(C[C@H](NC(=O)CC(F)(F)F)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.

What is the InChIKey of 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide?

The InChIKey is UNYRSKJJERSNEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-36-15-19(32-16-36)13-23(34-25(37)14-27(29,30)31)26(38)35-24-4-2-3-22(33-24)17-5-9-20(10-6-17)39-21-11-7-18(28)8-12-21/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,33,35,38)/t23-/m0/s1.

What are the key properties of 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide?

3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 541.51 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 57406247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).