tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

C36H53FN4O3 — CID 58723510

IUPACtert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN2CCC(C(c3cccc(F)c3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C36H53FN4O3/c1-27-25-40(36(5)16-20-39(21-17-36)34(42)44-35(2,3)4)22-23-41(27)33(30-8-7-9-31(37)24-30)29-14-18-38(19-15-29)26-28-10-12-32(43-6)13-11-28/h7-13,24,27,29,33H,14-23,25-26H2,1-6H3/t27-,33?/m0/s1
InChIKeyRMFJUVCOKGQINC-GFDSEFBSSA-N
MW608.84 g/mol
LogP6.58
Rot. Bonds7

About tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 58723510) has the molecular formula C36H53FN4O3 and a molecular weight of 608.84 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID58723510
Molecular FormulaC36H53FN4O3
Molecular Weight608.84 g/mol
Exact Mass608.41
IUPAC Nametert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN2CCC(C(c3cccc(F)c3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C36H53FN4O3/c1-27-25-40(36(5)16-20-39(21-17-36)34(42)44-35(2,3)4)22-23-41(27)33(30-8-7-9-31(37)24-30)29-14-18-38(19-15-29)26-28-10-12-32(43-6)13-11-28/h7-13,24,27,29,33H,14-23,25-26H2,1-6H3/t27-,33?/m0/s1
InChIKeyRMFJUVCOKGQINC-GFDSEFBSSA-N
XLogP6.58
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 59017285
benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 11599191
(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
tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 142174887
1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
CID 70840285
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 11714702
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is COc1ccc(CN2CCC(C(c3cccc(F)c3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is RMFJUVCOKGQINC-GFDSEFBSSA-N. The full InChI is InChI=1S/C36H53FN4O3/c1-27-25-40(36(5)16-20-39(21-17-36)34(42)44-35(2,3)4)22-23-41(27)33(30-8-7-9-31(37)24-30)29-14-18-38(19-15-29)26-28-10-12-32(43-6)13-11-28/h7-13,24,27,29,33H,14-23,25-26H2,1-6H3/t27-,33?/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 608.84 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58723510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).