(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide

C33H32F2N4O4 — CID 25115511

IUPAC(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N[C@H]2CN(C(=O)Nc3cccc(OC)c3)CC[C@@H]2c2ccc(-c3cc(F)cc(F)c3)cc2)c1
InChIInChI=1S/C33H32F2N4O4/c1-42-28-7-3-5-26(18-28)36-32(40)38-31-20-39(33(41)37-27-6-4-8-29(19-27)43-2)14-13-30(31)22-11-9-21(10-12-22)23-15-24(34)17-25(35)16-23/h3-12,15-19,30-31H,13-14,20H2,1-2H3,(H,37,41)(H2,36,38,40)/t30-,31+/m1/s1
InChIKeyDOWCGUUBZWZAHW-JSOSNVBQSA-N
MW586.64 g/mol
LogP6.86
Rot. Bonds7

About (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide

(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide (PubChem CID 25115511) has the molecular formula C33H32F2N4O4 and a molecular weight of 586.64 g/mol. Its IUPAC name is (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide
PubChem CID25115511
Molecular FormulaC33H32F2N4O4
Molecular Weight586.64 g/mol
Exact Mass586.24
IUPAC Name(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N[C@H]2CN(C(=O)Nc3cccc(OC)c3)CC[C@@H]2c2ccc(-c3cc(F)cc(F)c3)cc2)c1
InChIInChI=1S/C33H32F2N4O4/c1-42-28-7-3-5-26(18-28)36-32(40)38-31-20-39(33(41)37-27-6-4-8-29(19-27)43-2)14-13-30(31)22-11-9-21(10-12-22)23-15-24(34)17-25(35)16-23/h3-12,15-19,30-31H,13-14,20H2,1-2H3,(H,37,41)(H2,36,38,40)/t30-,31+/m1/s1
InChIKeyDOWCGUUBZWZAHW-JSOSNVBQSA-N
XLogP6.86
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
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
2-{N-(3-methoxyphenyl)-2-[3-(3-methylphenyl)ureido]acetamido}-N-methyl-N-phenylacetamide
CID 9868877
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-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 11026367
1-{2-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-phenyl}-3-(3-methoxy-phenyl)-urea
CID 11026634
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide (CID 25115511) is (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide is COc1cccc(NC(=O)N[C@H]2CN(C(=O)Nc3cccc(OC)c3)CC[C@@H]2c2ccc(-c3cc(F)cc(F)c3)cc2)c1.
What is the InChIKey of (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide?
The InChIKey is DOWCGUUBZWZAHW-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H32F2N4O4/c1-42-28-7-3-5-26(18-28)36-32(40)38-31-20-39(33(41)37-27-6-4-8-29(19-27)43-2)14-13-30(31)22-11-9-21(10-12-22)23-15-24(34)17-25(35)16-23/h3-12,15-19,30-31H,13-14,20H2,1-2H3,(H,37,41)(H2,36,38,40)/t30-,31+/m1/s1.
What are the key properties of (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide?
(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide is sourced from PubChem (CID 25115511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).