1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C21H19Cl2F2N3O3 — CID 142493803

IUPAC1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C21H19Cl2F2N3O3/c1-31-13-7-15(24)17(16(25)8-13)14-9-26-19(29)18(14)27-20(30)28-21(2-3-21)10-4-11(22)6-12(23)5-10/h4-8,14,18H,2-3,9H2,1H3,(H,26,29)(H2,27,28,30)/t14-,18-/m0/s1
InChIKeyXTZPAFZZBFCRLT-KSSFIOAISA-N
MW470.30 g/mol
LogP3.85
Rot. Bonds5

About 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 142493803) has the molecular formula C21H19Cl2F2N3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID142493803
Molecular FormulaC21H19Cl2F2N3O3
Molecular Weight470.30 g/mol
Exact Mass469.08
IUPAC Name1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C21H19Cl2F2N3O3/c1-31-13-7-15(24)17(16(25)8-13)14-9-26-19(29)18(14)27-20(30)28-21(2-3-21)10-4-11(22)6-12(23)5-10/h4-8,14,18H,2-3,9H2,1H3,(H,26,29)(H2,27,28,30)/t14-,18-/m0/s1
InChIKeyXTZPAFZZBFCRLT-KSSFIOAISA-N
XLogP3.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 142493803) is 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is XTZPAFZZBFCRLT-KSSFIOAISA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O3/c1-31-13-7-15(24)17(16(25)8-13)14-9-26-19(29)18(14)27-20(30)28-21(2-3-21)10-4-11(22)6-12(23)5-10/h4-8,14,18H,2-3,9H2,1H3,(H,26,29)(H2,27,28,30)/t14-,18-/m0/s1.
What are the key properties of 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 470.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 142493803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).