1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C19H18F3N3O2 — CID 122582977

IUPAC1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H18F3N3O2/c1-2-10-7-14(21)16(15(22)8-10)13-9-23-18(26)17(13)25-19(27)24-12-5-3-11(20)4-6-12/h3-8,13,17H,2,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyGHWMVXHLEAWLMB-GUYCJALGSA-N
MW377.37 g/mol
LogP3.07
Rot. Bonds4

About 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122582977) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122582977
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H18F3N3O2/c1-2-10-7-14(21)16(15(22)8-10)13-9-23-18(26)17(13)25-19(27)24-12-5-3-11(20)4-6-12/h3-8,13,17H,2,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyGHWMVXHLEAWLMB-GUYCJALGSA-N
XLogP3.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(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-[(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-[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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
CID 122583025
1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582892
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122582977) is 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is CCc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is GHWMVXHLEAWLMB-GUYCJALGSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-2-10-7-14(21)16(15(22)8-10)13-9-23-18(26)17(13)25-19(27)24-12-5-3-11(20)4-6-12/h3-8,13,17H,2,9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 377.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122582977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).