1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

C20H19F2N5O2 — CID 25338776

IUPAC1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H19F2N5O2/c1-27-11-14(23-20(28)24-16-8-7-13(21)9-15(16)22)10-17(27)19-25-18(26-29-19)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3,(H2,23,24,28)/t14-,17-/m0/s1
InChIKeyALQIPBCOPJTNCA-YOEHRIQHSA-N
MW399.40 g/mol
LogP3.58
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (PubChem CID 25338776) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
PubChem CID25338776
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H19F2N5O2/c1-27-11-14(23-20(28)24-16-8-7-13(21)9-15(16)22)10-17(27)19-25-18(26-29-19)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3,(H2,23,24,28)/t14-,17-/m0/s1
InChIKeyALQIPBCOPJTNCA-YOEHRIQHSA-N
XLogP3.58
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (CID 25338776) is 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is CN1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The InChIKey is ALQIPBCOPJTNCA-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-27-11-14(23-20(28)24-16-8-7-13(21)9-15(16)22)10-17(27)19-25-18(26-29-19)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3,(H2,23,24,28)/t14-,17-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea has a molecular weight of 399.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 25338776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).