1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea

C25H20ClF4N3O3 — CID 58919900

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
SMILESO=C(N[C@@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H20ClF4N3O3/c26-18-6-7-21(31-14-18)24(13-15-4-2-1-3-5-15,33-23(35)32-20-8-9-36-22(20)34)16-10-17(25(28,29)30)12-19(27)11-16/h1-7,10-12,14,20H,8-9,13H2,(H2,32,33,35)/t20-,24+/m1/s1
InChIKeyGGJFEJFPERAGHH-YKSBVNFPSA-N
MW521.90 g/mol
LogP4.99
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea (PubChem CID 58919900) has the molecular formula C25H20ClF4N3O3 and a molecular weight of 521.90 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
PubChem CID58919900
Molecular FormulaC25H20ClF4N3O3
Molecular Weight521.90 g/mol
Exact Mass521.11
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
SMILESO=C(N[C@@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H20ClF4N3O3/c26-18-6-7-21(31-14-18)24(13-15-4-2-1-3-5-15,33-23(35)32-20-8-9-36-22(20)34)16-10-17(25(28,29)30)12-19(27)11-16/h1-7,10-12,14,20H,8-9,13H2,(H2,32,33,35)/t20-,24+/m1/s1
InChIKeyGGJFEJFPERAGHH-YKSBVNFPSA-N
XLogP4.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea (CID 58919900) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea is O=C(N[C@@H]1CCOC1=O)N[C@@](Cc1ccccc1)(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]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea?
The InChIKey is GGJFEJFPERAGHH-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H20ClF4N3O3/c26-18-6-7-21(31-14-18)24(13-15-4-2-1-3-5-15,33-23(35)32-20-8-9-36-22(20)34)16-10-17(25(28,29)30)12-19(27)11-16/h1-7,10-12,14,20H,8-9,13H2,(H2,32,33,35)/t20-,24+/m1/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea has a molecular weight of 521.90 g/mol, XLogP of 4.99, 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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea is sourced from PubChem (CID 58919900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).