1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea

C27H22F6N2O — CID 58897863

IUPAC1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(CC(F)(F)C(F)F)c1
InChIInChI=1S/C27H22F6N2O/c1-2-12-34-25(36)35-26(16-18-6-4-3-5-7-18,20-8-10-22(28)11-9-20)21-13-19(14-23(29)15-21)17-27(32,33)24(30)31/h1,3-11,13-15,24H,12,16-17H2,(H2,34,35,36)/t26-/m1/s1
InChIKeyVEGDGHVVIFMECF-AREMUKBSSA-N
MW504.47 g/mol
LogP5.83
Rot. Bonds9

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea (PubChem CID 58897863) has the molecular formula C27H22F6N2O and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea
PubChem CID58897863
Molecular FormulaC27H22F6N2O
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(CC(F)(F)C(F)F)c1
InChIInChI=1S/C27H22F6N2O/c1-2-12-34-25(36)35-26(16-18-6-4-3-5-7-18,20-8-10-22(28)11-9-20)21-13-19(14-23(29)15-21)17-27(32,33)24(30)31/h1,3-11,13-15,24H,12,16-17H2,(H2,34,35,36)/t26-/m1/s1
InChIKeyVEGDGHVVIFMECF-AREMUKBSSA-N
XLogP5.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea
CID 89018953
1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
CID 89019011
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
CID 59458766
1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
CID 59459019
1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 59541305
1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
CID 74065174
1-[1-(cyanomethyl)cyclopropyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
CID 23582535
N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59541240
1-[[(1S,2S)-2-fluorocyclopentyl]methyl]-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
CID 162604503
carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide
CID 161400094
N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-hydroxybutanamide
CID 59458403
1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 58898107

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea (CID 58897863) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea is C#CCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(CC(F)(F)C(F)F)c1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea?
The InChIKey is VEGDGHVVIFMECF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22F6N2O/c1-2-12-34-25(36)35-26(16-18-6-4-3-5-7-18,20-8-10-22(28)11-9-20)21-13-19(14-23(29)15-21)17-27(32,33)24(30)31/h1,3-11,13-15,24H,12,16-17H2,(H2,34,35,36)/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea?
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea has a molecular weight of 504.47 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 58897863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).