1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea

C22H22ClF4N3O — CID 58920071

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
SMILESC=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H22ClF4N3O/c1-2-9-21(19-8-7-16(23)13-28-19,30-20(31)29-18-5-3-4-6-18)14-10-15(22(25,26)27)12-17(24)11-14/h2,7-8,10-13,18H,1,3-6,9H2,(H2,29,30,31)/t21-/m0/s1
InChIKeyYBPXSXYODHIGLP-NRFANRHFSA-N
MW455.88 g/mol
LogP5.95
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea (PubChem CID 58920071) has the molecular formula C22H22ClF4N3O and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
PubChem CID58920071
Molecular FormulaC22H22ClF4N3O
Molecular Weight455.88 g/mol
Exact Mass455.14
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
SMILESC=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H22ClF4N3O/c1-2-9-21(19-8-7-16(23)13-28-19,30-20(31)29-18-5-3-4-6-18)14-10-15(22(25,26)27)12-17(24)11-14/h2,7-8,10-13,18H,1,3-6,9H2,(H2,29,30,31)/t21-/m0/s1
InChIKeyYBPXSXYODHIGLP-NRFANRHFSA-N
XLogP5.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea (CID 58920071) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea is C=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea?
The InChIKey is YBPXSXYODHIGLP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClF4N3O/c1-2-9-21(19-8-7-16(23)13-28-19,30-20(31)29-18-5-3-4-6-18)14-10-15(22(25,26)27)12-17(24)11-14/h2,7-8,10-13,18H,1,3-6,9H2,(H2,29,30,31)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea has a molecular weight of 455.88 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea is sourced from PubChem (CID 58920071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).