1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea

C25H22ClF4N3O3 — CID 16739937

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc2c1OC(F)(F)C(F)(F)O2
InChIInChI=1S/C25H22ClF4N3O3/c1-15(2)32-22(34)33-23(13-16-7-4-3-5-8-16,20-12-11-17(26)14-31-20)18-9-6-10-19-21(18)36-25(29,30)24(27,28)35-19/h3-12,14-15H,13H2,1-2H3,(H2,32,33,34)/t23-/m0/s1
InChIKeyDWWDUHVLOSJGNM-QHCPKHFHSA-N
MW523.91 g/mol
LogP5.89
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea (PubChem CID 16739937) has the molecular formula C25H22ClF4N3O3 and a molecular weight of 523.91 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea
PubChem CID16739937
Molecular FormulaC25H22ClF4N3O3
Molecular Weight523.91 g/mol
Exact Mass523.13
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc2c1OC(F)(F)C(F)(F)O2
InChIInChI=1S/C25H22ClF4N3O3/c1-15(2)32-22(34)33-23(13-16-7-4-3-5-8-16,20-12-11-17(26)14-31-20)18-9-6-10-19-21(18)36-25(29,30)24(27,28)35-19/h3-12,14-15H,13H2,1-2H3,(H2,32,33,34)/t23-/m0/s1
InChIKeyDWWDUHVLOSJGNM-QHCPKHFHSA-N
XLogP5.89
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 58921665
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea
CID 58921744
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
CID 58921524
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 73317531
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
CID 58921184
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 58920330
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920768
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 89347680
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 58921476

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea (CID 16739937) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc2c1OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea?
The InChIKey is DWWDUHVLOSJGNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClF4N3O3/c1-15(2)32-22(34)33-23(13-16-7-4-3-5-8-16,20-12-11-17(26)14-31-20)18-9-6-10-19-21(18)36-25(29,30)24(27,28)35-19/h3-12,14-15H,13H2,1-2H3,(H2,32,33,34)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea has a molecular weight of 523.91 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 16739937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).