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

C31H35Cl2F2N5O2 — CID 59427641

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

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate (PubChem CID 59427641) has the molecular formula C31H35Cl2F2N5O2 and a molecular weight of 618.56 g/mol. Its IUPAC name is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate
• PubChem CID: 59427641
• Molecular Formula: C31H35Cl2F2N5O2
• Molecular Weight: 618.56 g/mol
• Exact Mass: 617.21
• IUPAC Name: [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate
• SMILES: CC[C@H]1CN(c2ncc(COC(=O)Nc3ccc(F)cc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C31H35Cl2F2N5O2/c1-2-26-19-39(13-14-40(26)27-9-11-38(12-10-27)18-22-3-4-23(32)16-29(22)35)30-28(33)15-21(17-36-30)20-42-31(41)37-25-7-5-24(34)6-8-25/h3-8,15-17,26-27H,2,9-14,18-20H2,1H3,(H,37,41)/t26-/m0/s1
• InChIKey: CBWDILDKMPBVQL-SANMLTNESA-N
• XLogP: 6.98
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate (CID 59427641) is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate.

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

The canonical SMILES for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate is CC[C@H]1CN(c2ncc(COC(=O)Nc3ccc(F)cc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

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

The InChIKey is CBWDILDKMPBVQL-SANMLTNESA-N. The full InChI is InChI=1S/C31H35Cl2F2N5O2/c1-2-26-19-39(13-14-40(26)27-9-11-38(12-10-27)18-22-3-4-23(32)16-29(22)35)30-28(33)15-21(17-36-30)20-42-31(41)37-25-7-5-24(34)6-8-25/h3-8,15-17,26-27H,2,9-14,18-20H2,1H3,(H,37,41)/t26-/m0/s1.

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

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate has a molecular weight of 618.56 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 59427641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).