(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene

C31H39ClN2O2S — CID 142015563

IUPAC(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
SMILESCc1cc(C(=O)N2CCC(CN3CCC(O)(CCCc4ccccc4)CC3)C2)ccc1Cl.c1ccsc1
InChIInChI=1S/C27H35ClN2O2.C4H4S/c1-21-18-24(9-10-25(21)28)26(31)30-15-11-23(20-30)19-29-16-13-27(32,14-17-29)12-5-8-22-6-3-2-4-7-22;1-2-4-5-3-1/h2-4,6-7,9-10,18,23,32H,5,8,11-17,19-20H2,1H3;1-4H
InChIKeyRVFPIVKCFZZCLV-UHFFFAOYSA-N
MW539.19 g/mol
LogP6.71
Rot. Bonds7

About (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene

(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene (PubChem CID 142015563) has the molecular formula C31H39ClN2O2S and a molecular weight of 539.19 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
PubChem CID142015563
Molecular FormulaC31H39ClN2O2S
Molecular Weight539.19 g/mol
Exact Mass538.24
IUPAC Name(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
SMILESCc1cc(C(=O)N2CCC(CN3CCC(O)(CCCc4ccccc4)CC3)C2)ccc1Cl.c1ccsc1
InChIInChI=1S/C27H35ClN2O2.C4H4S/c1-21-18-24(9-10-25(21)28)26(31)30-15-11-23(20-30)19-29-16-13-27(32,14-17-29)12-5-8-22-6-3-2-4-7-22;1-2-4-5-3-1/h2-4,6-7,9-10,18,23,32H,5,8,11-17,19-20H2,1H3;1-4H
InChIKeyRVFPIVKCFZZCLV-UHFFFAOYSA-N
XLogP6.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.19
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291
N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
CID 142015365
(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015332
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
phenyl-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015550
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701234
(4-chloro-3-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706030
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 20694329
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70213060

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The IUPAC name of (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene (CID 142015563) is (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The canonical SMILES for (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene is Cc1cc(C(=O)N2CCC(CN3CCC(O)(CCCc4ccccc4)CC3)C2)ccc1Cl.c1ccsc1.
What is the InChIKey of (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The InChIKey is RVFPIVKCFZZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2.C4H4S/c1-21-18-24(9-10-25(21)28)26(31)30-15-11-23(20-30)19-29-16-13-27(32,14-17-29)12-5-8-22-6-3-2-4-7-22;1-2-4-5-3-1/h2-4,6-7,9-10,18,23,32H,5,8,11-17,19-20H2,1H3;1-4H.
What are the key properties of (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene has a molecular weight of 539.19 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene is sourced from PubChem (CID 142015563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).