1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea

C25H18ClF10N3O2 — CID 58920709

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea
SMILESC1=CC=C(C=C1)C[C@@](C2=NC=C(C=C2)Cl)(C3=CC(=CC(=C3)F)OC(C(F)F)(F)F)NC(=O)NCC(C(F)(F)F)(F)F
InChIInChI=1S/C25H18ClF10N3O2/c26-16-6-7-19(37-12-16)22(11-14-4-2-1-3-5-14,39-21(40)38-13-23(30,31)25(34,35)36)15-8-17(27)10-18(9-15)41-24(32,33)20(28)29/h1-10,12,20H,11,13H2,(H2,38,39,40)/t22-/m0/s1
InChIKeyMDWIBDBYTJHKEJ-QFIPXVFZSA-N
MW617.90 g/mol
LogP7.40
Rot. Bonds10

About 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea

1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea (PubChem CID 58920709) has the molecular formula C25H18ClF10N3O2 and a molecular weight of 617.90 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-(2,2,3,3,3-pentafluoropropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea
PubChem CID58920709
Molecular FormulaC25H18ClF10N3O2
Molecular Weight617.90 g/mol
Exact Mass617.09
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea
SMILESC1=CC=C(C=C1)C[C@@](C2=NC=C(C=C2)Cl)(C3=CC(=CC(=C3)F)OC(C(F)F)(F)F)NC(=O)NCC(C(F)(F)F)(F)F
InChIInChI=1S/C25H18ClF10N3O2/c26-16-6-7-19(37-12-16)22(11-14-4-2-1-3-5-14,39-21(40)38-13-23(30,31)25(34,35)36)15-8-17(27)10-18(9-15)41-24(32,33)20(28)29/h1-10,12,20H,11,13H2,(H2,38,39,40)/t22-/m0/s1
InChIKeyMDWIBDBYTJHKEJ-QFIPXVFZSA-N
XLogP7.40
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity862

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.90
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea (CID 58920709) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea is C1=CC=C(C=C1)C[C@@](C2=NC=C(C=C2)Cl)(C3=CC(=CC(=C3)F)OC(C(F)F)(F)F)NC(=O)NCC(C(F)(F)F)(F)F.
What is the InChIKey of 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea?
The InChIKey is MDWIBDBYTJHKEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18ClF10N3O2/c26-16-6-7-19(37-12-16)22(11-14-4-2-1-3-5-14,39-21(40)38-13-23(30,31)25(34,35)36)15-8-17(27)10-18(9-15)41-24(32,33)20(28)29/h1-10,12,20H,11,13H2,(H2,38,39,40)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea?
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea has a molecular weight of 617.90 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea is sourced from PubChem (CID 58920709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).