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

C27H37Cl2FN6O — CID 59427406

IUPAC3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCC[C@H]1CN(c2ncc(CNC(=O)N(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H37Cl2FN6O/c1-4-22-18-35(26-24(29)13-19(15-31-26)16-32-27(37)33(2)3)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30/h5-6,13-15,22-23H,4,7-12,16-18H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyJKOXIVDOBIAKSA-QFIPXVFZSA-N
MW551.54 g/mol
LogP4.86
Rot. Bonds7

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

3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea (PubChem CID 59427406) has the molecular formula C27H37Cl2FN6O and a molecular weight of 551.54 g/mol. Its IUPAC name is 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea
PubChem CID59427406
Molecular FormulaC27H37Cl2FN6O
Molecular Weight551.54 g/mol
Exact Mass550.24
IUPAC Name3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCC[C@H]1CN(c2ncc(CNC(=O)N(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H37Cl2FN6O/c1-4-22-18-35(26-24(29)13-19(15-31-26)16-32-27(37)33(2)3)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30/h5-6,13-15,22-23H,4,7-12,16-18H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyJKOXIVDOBIAKSA-QFIPXVFZSA-N
XLogP4.86
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea (CID 59427406) is 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea is CC[C@H]1CN(c2ncc(CNC(=O)N(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea?
The InChIKey is JKOXIVDOBIAKSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37Cl2FN6O/c1-4-22-18-35(26-24(29)13-19(15-31-26)16-32-27(37)33(2)3)11-12-36(22)23-7-9-34(10-8-23)17-20-5-6-21(28)14-25(20)30/h5-6,13-15,22-23H,4,7-12,16-18H2,1-3H3,(H,32,37)/t22-/m0/s1.
What are the key properties of 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea?
3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea has a molecular weight of 551.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 59427406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).