1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea

C20H18ClF2N5O2 — CID 28960776

IUPAC1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H18ClF2N5O2/c1-28-10-14(24-20(29)25-16-7-6-13(22)8-15(16)23)9-17(28)19-26-18(27-30-19)11-2-4-12(21)5-3-11/h2-8,14,17H,9-10H2,1H3,(H2,24,25,29)/t14-,17-/m0/s1
InChIKeyXTNUURHKASKCJD-YOEHRIQHSA-N
MW433.85 g/mol
LogP4.24
Rot. Bonds4

About 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea

1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 28960776) has the molecular formula C20H18ClF2N5O2 and a molecular weight of 433.85 g/mol. Its IUPAC name is 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID28960776
Molecular FormulaC20H18ClF2N5O2
Molecular Weight433.85 g/mol
Exact Mass433.11
IUPAC Name1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H18ClF2N5O2/c1-28-10-14(24-20(29)25-16-7-6-13(22)8-15(16)23)9-17(28)19-26-18(27-30-19)11-2-4-12(21)5-3-11/h2-8,14,17H,9-10H2,1H3,(H2,24,25,29)/t14-,17-/m0/s1
InChIKeyXTNUURHKASKCJD-YOEHRIQHSA-N
XLogP4.24
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea (CID 28960776) is 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea is CN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XTNUURHKASKCJD-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2/c1-28-10-14(24-20(29)25-16-7-6-13(22)8-15(16)23)9-17(28)19-26-18(27-30-19)11-2-4-12(21)5-3-11/h2-8,14,17H,9-10H2,1H3,(H2,24,25,29)/t14-,17-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 433.85 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 28960776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).