1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea

C26H18ClF5N4O — CID 58920931

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccncc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H18ClF5N4O/c27-19-4-5-23(34-15-19)25(14-16-6-8-33-9-7-16,17-10-18(26(30,31)32)12-21(29)11-17)36-24(37)35-22-3-1-2-20(28)13-22/h1-13,15H,14H2,(H2,35,36,37)/t25-/m0/s1
InChIKeyUYMHUDATFAZJII-VWLOTQADSA-N
MW532.90 g/mol
LogP6.74
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea (PubChem CID 58920931) has the molecular formula C26H18ClF5N4O and a molecular weight of 532.90 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea
PubChem CID58920931
Molecular FormulaC26H18ClF5N4O
Molecular Weight532.90 g/mol
Exact Mass532.11
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccncc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H18ClF5N4O/c27-19-4-5-23(34-15-19)25(14-16-6-8-33-9-7-16,17-10-18(26(30,31)32)12-21(29)11-17)36-24(37)35-22-3-1-2-20(28)13-22/h1-13,15H,14H2,(H2,35,36,37)/t25-/m0/s1
InChIKeyUYMHUDATFAZJII-VWLOTQADSA-N
XLogP6.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea (CID 58920931) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](Cc1ccncc1)(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-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is UYMHUDATFAZJII-VWLOTQADSA-N. The full InChI is InChI=1S/C26H18ClF5N4O/c27-19-4-5-23(34-15-19)25(14-16-6-8-33-9-7-16,17-10-18(26(30,31)32)12-21(29)11-17)36-24(37)35-22-3-1-2-20(28)13-22/h1-13,15H,14H2,(H2,35,36,37)/t25-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 532.90 g/mol, XLogP of 6.74, 6 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-(trifluoromethyl)phenyl]-2-pyridin-4-ylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58920931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).