1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea

C27H24ClF4N3O3 — CID 58921524

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF4N3O3/c28-19-11-13-23(33-16-19)25(15-17-6-2-1-3-7-17,35-24(36)34-20-8-4-5-9-20)18-10-12-21-22(14-18)38-27(31,32)26(29,30)37-21/h1-3,6-7,10-14,16,20H,4-5,8-9,15H2,(H2,34,35,36)/t25-/m1/s1
InChIKeyDLZCULHYYICHLF-RUZDIDTESA-N
MW549.95 g/mol
LogP6.42
Rot. Bonds6

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea (PubChem CID 58921524) has the molecular formula C27H24ClF4N3O3 and a molecular weight of 549.95 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
PubChem CID58921524
Molecular FormulaC27H24ClF4N3O3
Molecular Weight549.95 g/mol
Exact Mass549.14
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF4N3O3/c28-19-11-13-23(33-16-19)25(15-17-6-2-1-3-7-17,35-24(36)34-20-8-4-5-9-20)18-10-12-21-22(14-18)38-27(31,32)26(29,30)37-21/h1-3,6-7,10-14,16,20H,4-5,8-9,15H2,(H2,34,35,36)/t25-/m1/s1
InChIKeyDLZCULHYYICHLF-RUZDIDTESA-N
XLogP6.42
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 56.42
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-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920768
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 73317428
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea?
The IUPAC name of 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) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea?
The InChIKey is DLZCULHYYICHLF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClF4N3O3/c28-19-11-13-23(33-16-19)25(15-17-6-2-1-3-7-17,35-24(36)34-20-8-4-5-9-20)18-10-12-21-22(14-18)38-27(31,32)26(29,30)37-21/h1-3,6-7,10-14,16,20H,4-5,8-9,15H2,(H2,34,35,36)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea has a molecular weight of 549.95 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58921524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).