(6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C33H29F3N6O2 — CID 119098964

About (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098964) has the molecular formula C33H29F3N6O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
• PubChem CID: 119098964
• Molecular Formula: C33H29F3N6O2
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.23
• IUPAC Name: (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cc(O)ccc45)CC3)nc2)c1
• InChI: InChI=1S/C33H29F3N6O2/c1-20-15-28(40-31(16-20)41-30-18-23(9-12-37-30)33(34,35)36)22-5-8-29(38-19-22)39-24-10-13-42(14-11-24)32(44)27-4-2-3-21-17-25(43)6-7-26(21)27/h2-9,12,15-19,24,43H,10-11,13-14H2,1H3,(H,38,39)(H,37,40,41)
• InChIKey: BCMPSCPNIMHCRB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?

The IUPAC name of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098964) is (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cc(O)ccc45)CC3)nc2)c1.

What is the InChIKey of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?

The InChIKey is BCMPSCPNIMHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2/c1-20-15-28(40-31(16-20)41-30-18-23(9-12-37-30)33(34,35)36)22-5-8-29(38-19-22)39-24-10-13-42(14-11-24)32(44)27-4-2-3-21-17-25(43)6-7-26(21)27/h2-9,12,15-19,24,43H,10-11,13-14H2,1H3,(H,38,39)(H,37,40,41).

What are the key properties of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?

(6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 598.63 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).