benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate

C33H40FN3O3 — CID 11599191

IUPACbenzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCN(C(=O)OCc4ccccc4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C33H40FN3O3/c1-25-22-36(33(38)40-24-27-7-4-3-5-8-27)19-20-37(25)32(29-9-6-10-30(34)21-29)28-15-17-35(18-16-28)23-26-11-13-31(39-2)14-12-26/h3-14,21,25,28,32H,15-20,22-24H2,1-2H3/t25-,32+/m0/s1
InChIKeyWQYNBOYYAGTKFC-ZOYWYXQUSA-N
MW545.70 g/mol
LogP6.13
Rot. Bonds8

About benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate

benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 11599191) has the molecular formula C33H40FN3O3 and a molecular weight of 545.70 g/mol. Its IUPAC name is benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID11599191
Molecular FormulaC33H40FN3O3
Molecular Weight545.70 g/mol
Exact Mass545.31
IUPAC Namebenzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCN(C(=O)OCc4ccccc4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C33H40FN3O3/c1-25-22-36(33(38)40-24-27-7-4-3-5-8-27)19-20-37(25)32(29-9-6-10-30(34)21-29)28-15-17-35(18-16-28)23-26-11-13-31(39-2)14-12-26/h3-14,21,25,28,32H,15-20,22-24H2,1-2H3/t25-,32+/m0/s1
InChIKeyWQYNBOYYAGTKFC-ZOYWYXQUSA-N
XLogP6.13
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 58723510
1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
CID 70840285
(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine
CID 58614618
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 59017285
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate
CID 6735875
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate (CID 11599191) is benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCN(C(=O)OCc4ccccc4)C[C@@H]3C)CC2)cc1.
What is the InChIKey of benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WQYNBOYYAGTKFC-ZOYWYXQUSA-N. The full InChI is InChI=1S/C33H40FN3O3/c1-25-22-36(33(38)40-24-27-7-4-3-5-8-27)19-20-37(25)32(29-9-6-10-30(34)21-29)28-15-17-35(18-16-28)23-26-11-13-31(39-2)14-12-26/h3-14,21,25,28,32H,15-20,22-24H2,1-2H3/t25-,32+/m0/s1.
What are the key properties of benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 545.70 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 11599191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).