1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea

C35H35F2N3O4 — CID 25115509

IUPAC1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(CCC(=O)N2CC[C@H](c3ccc(-c4cc(F)cc(F)c4)cc3)[C@@H](NC(=O)Nc3cccc(OC)c3)C2)c1
InChIInChI=1S/C35H35F2N3O4/c1-43-30-7-3-5-23(17-30)9-14-34(41)40-16-15-32(25-12-10-24(11-13-25)26-18-27(36)20-28(37)19-26)33(22-40)39-35(42)38-29-6-4-8-31(21-29)44-2/h3-8,10-13,17-21,32-33H,9,14-16,22H2,1-2H3,(H2,38,39,42)/t32-,33+/m1/s1
InChIKeyUFVOMJAPPJAKNP-SAIUNTKASA-N
MW599.68 g/mol
LogP6.79
Rot. Bonds9

About 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea

1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 25115509) has the molecular formula C35H35F2N3O4 and a molecular weight of 599.68 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID25115509
Molecular FormulaC35H35F2N3O4
Molecular Weight599.68 g/mol
Exact Mass599.26
IUPAC Name1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(CCC(=O)N2CC[C@H](c3ccc(-c4cc(F)cc(F)c4)cc3)[C@@H](NC(=O)Nc3cccc(OC)c3)C2)c1
InChIInChI=1S/C35H35F2N3O4/c1-43-30-7-3-5-23(17-30)9-14-34(41)40-16-15-32(25-12-10-24(11-13-25)26-18-27(36)20-28(37)19-26)33(22-40)39-35(42)38-29-6-4-8-31(21-29)44-2/h3-8,10-13,17-21,32-33H,9,14-16,22H2,1-2H3,(H2,38,39,42)/t32-,33+/m1/s1
InChIKeyUFVOMJAPPJAKNP-SAIUNTKASA-N
XLogP6.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 9868532
(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-[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
1-(2-Amino-2-phenyl-ethyl)-3-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-[1,3,5]triazinane-2,4,6-trione
CID 23450008
3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 23509697
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 44295480
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 44387896
US10265310, Example 54
CID 134347548
4-(2-Acetylamino-3-m-tolyl-propionylamino)-piperidine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 6487303

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea (CID 25115509) is 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(CCC(=O)N2CC[C@H](c3ccc(-c4cc(F)cc(F)c4)cc3)[C@@H](NC(=O)Nc3cccc(OC)c3)C2)c1.
What is the InChIKey of 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is UFVOMJAPPJAKNP-SAIUNTKASA-N. The full InChI is InChI=1S/C35H35F2N3O4/c1-43-30-7-3-5-23(17-30)9-14-34(41)40-16-15-32(25-12-10-24(11-13-25)26-18-27(36)20-28(37)19-26)33(22-40)39-35(42)38-29-6-4-8-31(21-29)44-2/h3-8,10-13,17-21,32-33H,9,14-16,22H2,1-2H3,(H2,38,39,42)/t32-,33+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea?
1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 599.68 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 25115509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).