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

C18H17F2N3O3 — CID 122583121

IUPAC1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H17F2N3O3/c1-26-12-5-2-10(3-6-12)13-9-21-17(24)16(13)23-18(25)22-11-4-7-14(19)15(20)8-11/h2-8,13,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t13-,16-/m0/s1
InChIKeyVWUPHPNDAISMSZ-BBRMVZONSA-N
MW361.35 g/mol
LogP2.38
Rot. Bonds4

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

1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122583121) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122583121
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H17F2N3O3/c1-26-12-5-2-10(3-6-12)13-9-21-17(24)16(13)23-18(25)22-11-4-7-14(19)15(20)8-11/h2-8,13,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t13-,16-/m0/s1
InChIKeyVWUPHPNDAISMSZ-BBRMVZONSA-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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Related Compounds

1-[(3R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 134255085
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-(4-chlorophenyl)-3-[[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]urea
CID 163994451
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583084
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582977

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 122583121) is 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is VWUPHPNDAISMSZ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-26-12-5-2-10(3-6-12)13-9-21-17(24)16(13)23-18(25)22-11-4-7-14(19)15(20)8-11/h2-8,13,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t13-,16-/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea 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-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122583121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).