1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea

C29H41Cl2FN6O — CID 59427570

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

1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea (PubChem CID 59427570) has the molecular formula C29H41Cl2FN6O and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea
• PubChem CID: 59427570
• Molecular Formula: C29H41Cl2FN6O
• Molecular Weight: 579.59 g/mol
• Exact Mass: 578.27
• IUPAC Name: 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea
• SMILES: CC[C@H]1CN(c2ncc(CNC(=O)NC(C)(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C29H41Cl2FN6O/c1-5-23-19-37(27-25(31)14-20(16-33-27)17-34-28(39)35-29(2,3)4)12-13-38(23)24-8-10-36(11-9-24)18-21-6-7-22(30)15-26(21)32/h6-7,14-16,23-24H,5,8-13,17-19H2,1-4H3,(H2,34,35,39)/t23-/m0/s1
• InChIKey: OVVCEAYWUSLQND-QHCPKHFHSA-N
• XLogP: 5.69
• TPSA: 63.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea (CID 59427570) is 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea.

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

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

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

The InChIKey is OVVCEAYWUSLQND-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41Cl2FN6O/c1-5-23-19-37(27-25(31)14-20(16-33-27)17-34-28(39)35-29(2,3)4)12-13-38(23)24-8-10-36(11-9-24)18-21-6-7-22(30)15-26(21)32/h6-7,14-16,23-24H,5,8-13,17-19H2,1-4H3,(H2,34,35,39)/t23-/m0/s1.

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

1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea has a molecular weight of 579.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea is sourced from PubChem (CID 59427570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).