1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea

C25H30ClF2N3O2 — CID 166834783

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
SMILESO=C(NCCCCC1CCN(C(=O)c2ccccc2C(F)F)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClF2N3O2/c26-20-10-8-19(9-11-20)17-30-25(33)29-14-4-3-5-18-12-15-31(16-13-18)24(32)22-7-2-1-6-21(22)23(27)28/h1-2,6-11,18,23H,3-5,12-17H2,(H2,29,30,33)
InChIKeyYPXNZNWCTRYINT-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.80
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea (PubChem CID 166834783) has the molecular formula C25H30ClF2N3O2 and a molecular weight of 477.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
PubChem CID166834783
Molecular FormulaC25H30ClF2N3O2
Molecular Weight477.98 g/mol
Exact Mass477.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
SMILESO=C(NCCCCC1CCN(C(=O)c2ccccc2C(F)F)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClF2N3O2/c26-20-10-8-19(9-11-20)17-30-25(33)29-14-4-3-5-18-12-15-31(16-13-18)24(32)22-7-2-1-6-21(22)23(27)28/h1-2,6-11,18,23H,3-5,12-17H2,(H2,29,30,33)
InChIKeyYPXNZNWCTRYINT-UHFFFAOYSA-N
XLogP5.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166835094
1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166834749
N-[(4-chlorophenyl)methyl]-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019078
N-[(4-chlorophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27396099
N-[(4-chlorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2920836
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
1-ethyl-3-[4-[1-(2-phenylacetyl)piperidin-4-yl]butyl]urea
CID 169317885
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545027
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea (CID 166834783) is 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea is O=C(NCCCCC1CCN(C(=O)c2ccccc2C(F)F)CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea?
The InChIKey is YPXNZNWCTRYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N3O2/c26-20-10-8-19(9-11-20)17-30-25(33)29-14-4-3-5-18-12-15-31(16-13-18)24(32)22-7-2-1-6-21(22)23(27)28/h1-2,6-11,18,23H,3-5,12-17H2,(H2,29,30,33).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea has a molecular weight of 477.98 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea is sourced from PubChem (CID 166834783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).