1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea

C20H18Cl2F3N5O2 — CID 1483756

IUPAC1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea
SMILESO=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2F3N5O2/c21-14-1-3-15(4-2-14)27-19(32)29-28-17(31)9-12-5-7-30(8-6-12)18-16(22)10-13(11-26-18)20(23,24)25/h1-4,9-11H,5-8H2,(H,28,31)(H2,27,29,32)
InChIKeyQMAZOOUMAZQWGI-UHFFFAOYSA-N
MW488.30 g/mol
LogP4.79
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea

1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea (PubChem CID 1483756) has the molecular formula C20H18Cl2F3N5O2 and a molecular weight of 488.30 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea
PubChem CID1483756
Molecular FormulaC20H18Cl2F3N5O2
Molecular Weight488.30 g/mol
Exact Mass487.08
IUPAC Name1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea
SMILESO=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2F3N5O2/c21-14-1-3-15(4-2-14)27-19(32)29-28-17(31)9-12-5-7-30(8-6-12)18-16(22)10-13(11-26-18)20(23,24)25/h1-4,9-11H,5-8H2,(H,28,31)(H2,27,29,32)
InChIKeyQMAZOOUMAZQWGI-UHFFFAOYSA-N
XLogP4.79
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea (CID 1483756) is 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea is O=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea?
The InChIKey is QMAZOOUMAZQWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5O2/c21-14-1-3-15(4-2-14)27-19(32)29-28-17(31)9-12-5-7-30(8-6-12)18-16(22)10-13(11-26-18)20(23,24)25/h1-4,9-11H,5-8H2,(H,28,31)(H2,27,29,32).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea?
1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea has a molecular weight of 488.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]urea is sourced from PubChem (CID 1483756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).