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

C18H17F2N3O3 — CID 122583088

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIInChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1
InChIKeyFJZNNKJZHQFMCK-LRDDRELGSA-N
MW361.35 g/mol
LogP2.38
Rot. Bonds4

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea (PubChem CID 122583088) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
PubChem CID122583088
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIInChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1
InChIKeyFJZNNKJZHQFMCK-LRDDRELGSA-N
XLogP2.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-phenylurea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea (CID 122583088) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea?
The InChIKey is FJZNNKJZHQFMCK-LRDDRELGSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea has a molecular weight of 361.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-phenylurea is sourced from PubChem (CID 122583088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).