[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid

C19H18Cl2F3N3O4 — CID 87457809

IUPAC[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
SMILESCCN(NC(=O)O)C(=O)N(C)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C19H18Cl2F3N3O4/c1-3-27(25-18(28)29)19(30)26(2)15-5-4-10(6-14(15)22)12-7-11(20)8-13(21)17(12)31-9-16(23)24/h4-8,16,25H,3,9H2,1-2H3,(H,28,29)
InChIKeyZPINOMUZRYQYNS-UHFFFAOYSA-N
MW480.27 g/mol
LogP5.50
Rot. Bonds6

About [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid

[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid (PubChem CID 87457809) has the molecular formula C19H18Cl2F3N3O4 and a molecular weight of 480.27 g/mol. Its IUPAC name is [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid.

Molecular Properties

Compound Name[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
PubChem CID87457809
Molecular FormulaC19H18Cl2F3N3O4
Molecular Weight480.27 g/mol
Exact Mass479.06
IUPAC Name[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
SMILESCCN(NC(=O)O)C(=O)N(C)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C19H18Cl2F3N3O4/c1-3-27(25-18(28)29)19(30)26(2)15-5-4-10(6-14(15)22)12-7-11(20)8-13(21)17(12)31-9-16(23)24/h4-8,16,25H,3,9H2,1-2H3,(H,28,29)
InChIKeyZPINOMUZRYQYNS-UHFFFAOYSA-N
XLogP5.50
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethanamine
CID 86667255
[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
CID 151901770
2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
CID 91141826
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230
3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea
CID 89039167
3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
CID 90706567
1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea
CID 89039178
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 123626342
9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate
CID 88921491
1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
CID 89039148
N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 76532281

Frequently Asked Questions

What is the IUPAC name of [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid?
The IUPAC name of [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid (CID 87457809) is [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid.
What is the SMILES notation for [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid?
The canonical SMILES for [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid is CCN(NC(=O)O)C(=O)N(C)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F.
What is the InChIKey of [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid?
The InChIKey is ZPINOMUZRYQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O4/c1-3-27(25-18(28)29)19(30)26(2)15-5-4-10(6-14(15)22)12-7-11(20)8-13(21)17(12)31-9-16(23)24/h4-8,16,25H,3,9H2,1-2H3,(H,28,29).
What are the key properties of [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid?
[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid has a molecular weight of 480.27 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid is sourced from PubChem (CID 87457809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).