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

C19H16F2N4O3 — CID 118132914

IUPAC1-(4-cyanophenyl)-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)Nc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C19H16F2N4O3/c1-28-12-6-14(20)16(15(21)7-12)13-9-23-18(26)17(13)25-19(27)24-11-4-2-10(8-22)3-5-11/h2-7,13,17H,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyDNQYEGVNWFUORS-GUYCJALGSA-N
MW386.36 g/mol
LogP2.25
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 118132914) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID118132914
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name1-(4-cyanophenyl)-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)Nc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C19H16F2N4O3/c1-28-12-6-14(20)16(15(21)7-12)13-9-23-18(26)17(13)25-19(27)24-11-4-2-10(8-22)3-5-11/h2-7,13,17H,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyDNQYEGVNWFUORS-GUYCJALGSA-N
XLogP2.25
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 118132914) is 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-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)Nc2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DNQYEGVNWFUORS-GUYCJALGSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c1-28-12-6-14(20)16(15(21)7-12)13-9-23-18(26)17(13)25-19(27)24-11-4-2-10(8-22)3-5-11/h2-7,13,17H,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 386.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 118132914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).