[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid

C21H19Cl2F3N2O5 — CID 151901770

IUPAC[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C21H19Cl2F3N2O5/c1-10(27-19(29)21(8-32-9-21)28-20(30)31)13-3-2-11(4-16(13)24)14-5-12(22)6-15(23)18(14)33-7-17(25)26/h2-6,10,17,28H,7-9H2,1H3,(H,27,29)(H,30,31)/t10-/m1/s1
InChIKeySSXHIUWAWJFUHA-SNVBAGLBSA-N
MW507.29 g/mol
LogP4.66
Rot. Bonds8

About [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid

[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid (PubChem CID 151901770) has the molecular formula C21H19Cl2F3N2O5 and a molecular weight of 507.29 g/mol. Its IUPAC name is [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
PubChem CID151901770
Molecular FormulaC21H19Cl2F3N2O5
Molecular Weight507.29 g/mol
Exact Mass506.06
IUPAC Name[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C21H19Cl2F3N2O5/c1-10(27-19(29)21(8-32-9-21)28-20(30)31)13-3-2-11(4-16(13)24)14-5-12(22)6-15(23)18(14)33-7-17(25)26/h2-6,10,17,28H,7-9H2,1H3,(H,27,29)(H,30,31)/t10-/m1/s1
InChIKeySSXHIUWAWJFUHA-SNVBAGLBSA-N
XLogP4.66
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.29
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

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
9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
CID 86667252
(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethanamine
CID 86667255
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
N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 57382796
[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
CID 87457809
N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
CID 76532215
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 57383098
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11489283
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid?
The IUPAC name of [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid (CID 151901770) is [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid.
What is the SMILES notation for [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid?
The canonical SMILES for [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid is C[C@@H](NC(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F.
What is the InChIKey of [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid?
The InChIKey is SSXHIUWAWJFUHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O5/c1-10(27-19(29)21(8-32-9-21)28-20(30)31)13-3-2-11(4-16(13)24)14-5-12(22)6-15(23)18(14)33-7-17(25)26/h2-6,10,17,28H,7-9H2,1H3,(H,27,29)(H,30,31)/t10-/m1/s1.
What are the key properties of [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid?
[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid has a molecular weight of 507.29 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid is sourced from PubChem (CID 151901770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).