1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea

C21H18ClF2N3O3 — CID 78892694

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)NCc3ccc(Cl)nc3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H18ClF2N3O3/c1-29-16-6-3-14(4-7-16)17-10-15(5-8-18(17)30-20(23)24)27-21(28)26-12-13-2-9-19(22)25-11-13/h2-11,20H,12H2,1H3,(H2,26,27,28)
InChIKeyDDXXXQQADPSLNR-UHFFFAOYSA-N
MW433.84 g/mol
LogP5.33
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea

1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea (PubChem CID 78892694) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea
PubChem CID78892694
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)NCc3ccc(Cl)nc3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H18ClF2N3O3/c1-29-16-6-3-14(4-7-16)17-10-15(5-8-18(17)30-20(23)24)27-21(28)26-12-13-2-9-19(22)25-11-13/h2-11,20H,12H2,1H3,(H2,26,27,28)
InChIKeyDDXXXQQADPSLNR-UHFFFAOYSA-N
XLogP5.33
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.84
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 46813370
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylbutanamide
CID 24576079
1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea
CID 9213948
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597982
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-fluoro-4-methoxybenzamide
CID 24513384
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 51939888
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 46674438
2-chloro-N-[(2S)-1-[4-(difluoromethoxy)-3-(4-methoxyphenyl)anilino]-1-oxopropan-2-yl]benzamide
CID 24576064
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55369477
(E)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-quinoxalin-2-ylprop-2-enamide
CID 26686995
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 37040728
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24576066

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea (CID 78892694) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea is COc1ccc(-c2cc(NC(=O)NCc3ccc(Cl)nc3)ccc2OC(F)F)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea?
The InChIKey is DDXXXQQADPSLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-29-16-6-3-14(4-7-16)17-10-15(5-8-18(17)30-20(23)24)27-21(28)26-12-13-2-9-19(22)25-11-13/h2-11,20H,12H2,1H3,(H2,26,27,28).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea?
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea has a molecular weight of 433.84 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea is sourced from PubChem (CID 78892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).