1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea

C28H37FN4O4 — CID 10301244

IUPAC1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H](CC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)CN2CCOCC2)c1
InChIInChI=1S/C28H37FN4O4/c1-36-26-6-2-5-24(17-26)30-28(35)31-25(20-32-12-14-37-15-13-32)18-27(34)33-11-3-4-22(19-33)16-21-7-9-23(29)10-8-21/h2,5-10,17,22,25H,3-4,11-16,18-20H2,1H3,(H2,30,31,35)/t22-,25-/m0/s1
InChIKeyWWRJBGCLFCARQT-DHLKQENFSA-N
MW512.63 g/mol
LogP3.53
Rot. Bonds9

About 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea

1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 10301244) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID10301244
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Name1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H](CC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)CN2CCOCC2)c1
InChIInChI=1S/C28H37FN4O4/c1-36-26-6-2-5-24(17-26)30-28(35)31-25(20-32-12-14-37-15-13-32)18-27(34)33-11-3-4-22(19-33)16-21-7-9-23(29)10-8-21/h2,5-10,17,22,25H,3-4,11-16,18-20H2,1H3,(H2,30,31,35)/t22-,25-/m0/s1
InChIKeyWWRJBGCLFCARQT-DHLKQENFSA-N
XLogP3.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 9868532
3-(4-Benzyl-piperidin-1-ylmethyl)-piperidine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 9888454
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951882
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951883
1-{2-Dimethylamino-6-[3-(4-phenyl-piperidin-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9982006
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 11225384
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11247999
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
1-[3-[[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11385474
1-{(1R,2S)-2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 11396851
1-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11408397

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea (CID 10301244) is 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@@H](CC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)CN2CCOCC2)c1.
What is the InChIKey of 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is WWRJBGCLFCARQT-DHLKQENFSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-36-26-6-2-5-24(17-26)30-28(35)31-25(20-32-12-14-37-15-13-32)18-27(34)33-11-3-4-22(19-33)16-21-7-9-23(29)10-8-21/h2,5-10,17,22,25H,3-4,11-16,18-20H2,1H3,(H2,30,31,35)/t22-,25-/m0/s1.
What are the key properties of 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea?
1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 512.63 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-morpholin-4-yl-4-oxobutan-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 10301244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).