1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C15H17F3IN3O3 — CID 68950094

IUPAC1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CI)CC1
InChIInChI=1S/C15H17F3IN3O3/c16-15(17,18)25-12-3-1-10(2-4-12)20-14(24)21-11-5-7-22(8-6-11)13(23)9-19/h1-4,11H,5-9H2,(H2,20,21,24)
InChIKeyZSUATBLDYOOQRN-UHFFFAOYSA-N
MW471.22 g/mol
LogP3.13
Rot. Bonds4

About 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68950094) has the molecular formula C15H17F3IN3O3 and a molecular weight of 471.22 g/mol. Its IUPAC name is 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68950094
Molecular FormulaC15H17F3IN3O3
Molecular Weight471.22 g/mol
Exact Mass471.03
IUPAC Name1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CI)CC1
InChIInChI=1S/C15H17F3IN3O3/c16-15(17,18)25-12-3-1-10(2-4-12)20-14(24)21-11-5-7-22(8-6-11)13(23)9-19/h1-4,11H,5-9H2,(H2,20,21,24)
InChIKeyZSUATBLDYOOQRN-UHFFFAOYSA-N
XLogP3.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 178000564
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 89143382
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
1-(1-acetylpiperidin-4-yl)-3-(4-iodophenyl)urea
CID 47193624
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68950094) is 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CI)CC1.
What is the InChIKey of 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZSUATBLDYOOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3IN3O3/c16-15(17,18)25-12-3-1-10(2-4-12)20-14(24)21-11-5-7-22(8-6-11)13(23)9-19/h1-4,11H,5-9H2,(H2,20,21,24).
What are the key properties of 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 471.22 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68950094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).