1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

C24H18ClF8N3O2 — CID 58921056

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H18ClF8N3O2/c25-16-6-7-19(34-12-16)22(11-14-4-2-1-3-5-14,36-21(37)35-13-23(29,30)31)15-8-17(26)10-18(9-15)38-24(32,33)20(27)28/h1-10,12,20H,11,13H2,(H2,35,36,37)/t22-/m0/s1
InChIKeyCWPDDPRIKADOKV-QFIPXVFZSA-N
MW567.86 g/mol
LogP6.46
Rot. Bonds9

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58921056) has the molecular formula C24H18ClF8N3O2 and a molecular weight of 567.86 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID58921056
Molecular FormulaC24H18ClF8N3O2
Molecular Weight567.86 g/mol
Exact Mass567.10
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H18ClF8N3O2/c25-16-6-7-19(34-12-16)22(11-14-4-2-1-3-5-14,36-21(37)35-13-23(29,30)31)15-8-17(26)10-18(9-15)38-24(32,33)20(27)28/h1-10,12,20H,11,13H2,(H2,35,36,37)/t22-/m0/s1
InChIKeyCWPDDPRIKADOKV-QFIPXVFZSA-N
XLogP6.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 58921056) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CWPDDPRIKADOKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18ClF8N3O2/c25-16-6-7-19(34-12-16)22(11-14-4-2-1-3-5-14,36-21(37)35-13-23(29,30)31)15-8-17(26)10-18(9-15)38-24(32,33)20(27)28/h1-10,12,20H,11,13H2,(H2,35,36,37)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 567.86 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58921056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).