1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea

C19H19F2N3O4 — CID 122583080

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1
InChIInChI=1S/C19H19F2N3O4/c1-9-3-4-10(5-15(9)25)23-19(27)24-17-12(8-22-18(17)26)16-13(20)6-11(28-2)7-14(16)21/h3-7,12,17,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)/t12-,17-/m0/s1
InChIKeySMNSHRFMQNHFJB-SJCJKPOMSA-N
MW391.37 g/mol
LogP2.39
Rot. Bonds4

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea (PubChem CID 122583080) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea
PubChem CID122583080
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1
InChIInChI=1S/C19H19F2N3O4/c1-9-3-4-10(5-15(9)25)23-19(27)24-17-12(8-22-18(17)26)16-13(20)6-11(28-2)7-14(16)21/h3-7,12,17,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)/t12-,17-/m0/s1
InChIKeySMNSHRFMQNHFJB-SJCJKPOMSA-N
XLogP2.39
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea (CID 122583080) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea?
The InChIKey is SMNSHRFMQNHFJB-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-9-3-4-10(5-15(9)25)23-19(27)24-17-12(8-22-18(17)26)16-13(20)6-11(28-2)7-14(16)21/h3-7,12,17,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)/t12-,17-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea has a molecular weight of 391.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-hydroxy-4-methylphenyl)urea is sourced from PubChem (CID 122583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).