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

C40H44Cl2N6O8 — CID 157305390

IUPAC1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.COc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/2C20H22ClN3O4/c2*1-28-16-8-2-13(3-9-16)17-12-24(10-11-25)19(26)18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2*2-9,17-18,25H,10-12H2,1H3,(H2,22,23,27)/t2*17-,18-/m00/s1
InChIKeyBCKCXHDDDLAPFL-VIIMOKPPSA-N
MW807.73 g/mol
LogP4.91
Rot. Bonds12

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

1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 157305390) has the molecular formula C40H44Cl2N6O8 and a molecular weight of 807.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID157305390
Molecular FormulaC40H44Cl2N6O8
Molecular Weight807.73 g/mol
Exact Mass806.26
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.COc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/2C20H22ClN3O4/c2*1-28-16-8-2-13(3-9-16)17-12-24(10-11-25)19(26)18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2*2-9,17-18,25H,10-12H2,1H3,(H2,22,23,27)/t2*17-,18-/m00/s1
InChIKeyBCKCXHDDDLAPFL-VIIMOKPPSA-N
XLogP4.91
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
CID 122583015
1-[(4R)-1,5-bis(4-methoxyphenyl)-2-oxopiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139475787
1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361553
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768
(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67792610
1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate
CID 122582950
1-(4-chlorophenyl)-3-[[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]urea
CID 163994451
1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
CID 139475853
1-(4-chlorophenyl)-3-[1-(2,2-difluoropropanoyl)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347535
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 157305390) is 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.COc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is BCKCXHDDDLAPFL-VIIMOKPPSA-N. The full InChI is InChI=1S/2C20H22ClN3O4/c2*1-28-16-8-2-13(3-9-16)17-12-24(10-11-25)19(26)18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2*2-9,17-18,25H,10-12H2,1H3,(H2,22,23,27)/t2*17-,18-/m00/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 807.73 g/mol, XLogP of 4.91, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 157305390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).