1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate

C27H35Cl2FN4O2 — CID 59427549

About 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate

1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate (PubChem CID 59427549) has the molecular formula C27H35Cl2FN4O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate
• PubChem CID: 59427549
• Molecular Formula: C27H35Cl2FN4O2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate
• SMILES: CC[C@H]1CN(c2ncc(C(C)OC(C)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C27H35Cl2FN4O2/c1-4-23-17-33(27-25(29)13-21(15-31-27)18(2)36-19(3)35)11-12-34(23)24-7-9-32(10-8-24)16-20-5-6-22(28)14-26(20)30/h5-6,13-15,18,23-24H,4,7-12,16-17H2,1-3H3/t18?,23-/m0/s1
• InChIKey: GLPPZPLOWXUKQP-IMMUGOHXSA-N
• XLogP: 5.72
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate?

The IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate (CID 59427549) is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate.

What is the SMILES notation for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate?

The canonical SMILES for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate is CC[C@H]1CN(c2ncc(C(C)OC(C)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate?

The InChIKey is GLPPZPLOWXUKQP-IMMUGOHXSA-N. The full InChI is InChI=1S/C27H35Cl2FN4O2/c1-4-23-17-33(27-25(29)13-21(15-31-27)18(2)36-19(3)35)11-12-34(23)24-7-9-32(10-8-24)16-20-5-6-22(28)14-26(20)30/h5-6,13-15,18,23-24H,4,7-12,16-17H2,1-3H3/t18?,23-/m0/s1.

What are the key properties of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate?

1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate has a molecular weight of 537.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl acetate is sourced from PubChem (CID 59427549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).