1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea

C31H36Cl2F2N6O — CID 59427784

About 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea

1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea (PubChem CID 59427784) has the molecular formula C31H36Cl2F2N6O and a molecular weight of 617.57 g/mol. Its IUPAC name is 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea
• PubChem CID: 59427784
• Molecular Formula: C31H36Cl2F2N6O
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.23
• IUPAC Name: 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea
• SMILES: CC[C@H]1CN(c2ncc(CNC(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C31H36Cl2F2N6O/c1-2-25-20-40(13-14-41(25)26-9-11-39(12-10-26)19-21-3-5-23(32)6-4-21)30-27(33)15-22(17-36-30)18-37-31(42)38-24-7-8-28(34)29(35)16-24/h3-8,15-17,25-26H,2,9-14,18-20H2,1H3,(H2,37,38,42)/t25-/m0/s1
• InChIKey: GZSWGZDPSGXCMV-VWLOTQADSA-N
• XLogP: 6.55
• TPSA: 63.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea?

The IUPAC name of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea (CID 59427784) is 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea.

What is the SMILES notation for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea?

The canonical SMILES for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea is CC[C@H]1CN(c2ncc(CNC(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea?

The InChIKey is GZSWGZDPSGXCMV-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36Cl2F2N6O/c1-2-25-20-40(13-14-41(25)26-9-11-39(12-10-26)19-21-3-5-23(32)6-4-21)30-27(33)15-22(17-36-30)18-37-31(42)38-24-7-8-28(34)29(35)16-24/h3-8,15-17,25-26H,2,9-14,18-20H2,1H3,(H2,37,38,42)/t25-/m0/s1.

What are the key properties of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea?

1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 617.57 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 59427784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).