[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea

C51H69Cl4F2N11O — CID 159033098

IUPAC[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.CC[C@H]1CN(c2ncc(CN)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H37Cl2FN6O.C24H32Cl2FN5/c1-3-22-18-35(26-24(29)13-19(15-32-26)16-33-27(37)31-4-2)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30;1-2-20-16-31(24-22(26)11-17(13-28)14-29-24)9-10-32(20)21-5-7-30(8-6-21)15-18-3-4-19(25)12-23(18)27/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3,(H2,31,33,37);3-4,11-12,14,20-21H,2,5-10,13,15-16,28H2,1H3/t22-;20-/m00/s1
InChIKeyJVCXHPKDCBLHKR-RMFCRPEKSA-N
MW1032.00 g/mol
LogP9.46
Rot. Bonds14

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

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea (PubChem CID 159033098) has the molecular formula C51H69Cl4F2N11O and a molecular weight of 1032.00 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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea
PubChem CID159033098
Molecular FormulaC51H69Cl4F2N11O
Molecular Weight1032.00 g/mol
Exact Mass1029.44
IUPAC Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.CC[C@H]1CN(c2ncc(CN)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H37Cl2FN6O.C24H32Cl2FN5/c1-3-22-18-35(26-24(29)13-19(15-32-26)16-33-27(37)31-4-2)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30;1-2-20-16-31(24-22(26)11-17(13-28)14-29-24)9-10-32(20)21-5-7-30(8-6-21)15-18-3-4-19(25)12-23(18)27/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3,(H2,31,33,37);3-4,11-12,14,20-21H,2,5-10,13,15-16,28H2,1H3/t22-;20-/m00/s1
InChIKeyJVCXHPKDCBLHKR-RMFCRPEKSA-N
XLogP9.46
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.00
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea with MolForge

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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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea?
The IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea (CID 159033098) is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea.
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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea?
The canonical SMILES for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea is CCNC(=O)NCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.CC[C@H]1CN(c2ncc(CN)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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea?
The InChIKey is JVCXHPKDCBLHKR-RMFCRPEKSA-N. The full InChI is InChI=1S/C27H37Cl2FN6O.C24H32Cl2FN5/c1-3-22-18-35(26-24(29)13-19(15-32-26)16-33-27(37)31-4-2)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30;1-2-20-16-31(24-22(26)11-17(13-28)14-29-24)9-10-32(20)21-5-7-30(8-6-21)15-18-3-4-19(25)12-23(18)27/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3,(H2,31,33,37);3-4,11-12,14,20-21H,2,5-10,13,15-16,28H2,1H3/t22-;20-/m00/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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea?
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea has a molecular weight of 1032.00 g/mol, XLogP of 9.46, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea is sourced from PubChem (CID 159033098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).