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

C20H19ClF3N5O2 — CID 1478869

IUPAC1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea
SMILESO=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C20H19ClF3N5O2/c21-16-11-14(20(22,23)24)12-25-18(16)29-8-6-13(7-9-29)10-17(30)27-28-19(31)26-15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,27,30)(H2,26,28,31)
InChIKeyXYBSEUAUETZXRB-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.13
Rot. Bonds3

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

1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea (PubChem CID 1478869) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea
PubChem CID1478869
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea
SMILESO=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C20H19ClF3N5O2/c21-16-11-14(20(22,23)24)12-25-18(16)29-8-6-13(7-9-29)10-17(30)27-28-19(31)26-15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,27,30)(H2,26,28,31)
InChIKeyXYBSEUAUETZXRB-UHFFFAOYSA-N
XLogP4.13
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.13
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'}

Analyze 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea (CID 1478869) is 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea is O=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea?
The InChIKey is XYBSEUAUETZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c21-16-11-14(20(22,23)24)12-25-18(16)29-8-6-13(7-9-29)10-17(30)27-28-19(31)26-15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,27,30)(H2,26,28,31).
What are the key properties of 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea?
1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea has a molecular weight of 453.85 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetyl]amino]-3-phenylurea is sourced from PubChem (CID 1478869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).