1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

C26H25ClF3N3O — CID 58920153

IUPAC1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H25ClF3N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34)
InChIKeySFTLTTPNWPJOLE-UHFFFAOYSA-N
MW487.95 g/mol
LogP6.48
Rot. Bonds6

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920153) has the molecular formula C26H25ClF3N3O and a molecular weight of 487.95 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
PubChem CID58920153
Molecular FormulaC26H25ClF3N3O
Molecular Weight487.95 g/mol
Exact Mass487.16
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H25ClF3N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34)
InChIKeySFTLTTPNWPJOLE-UHFFFAOYSA-N
XLogP6.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (CID 58920153) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The InChIKey is SFTLTTPNWPJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 487.95 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).