(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene

C31H38ClFN2O2S — CID 142015291

IUPAC(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
SMILESCc1ccc(C(=O)N2CC[C@H](CN3CCC(O)(CCCc4ccc(F)cc4)CC3)C2)cc1Cl.c1ccsc1
InChIInChI=1S/C27H34ClFN2O2.C4H4S/c1-20-4-7-23(17-25(20)28)26(32)31-14-10-22(19-31)18-30-15-12-27(33,13-16-30)11-2-3-21-5-8-24(29)9-6-21;1-2-4-5-3-1/h4-9,17,22,33H,2-3,10-16,18-19H2,1H3;1-4H/t22-;/m1./s1
InChIKeyCFHCANWFXXGGGI-VZYDHVRKSA-N
MW557.18 g/mol
LogP6.85
Rot. Bonds7

About (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene

(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene (PubChem CID 142015291) has the molecular formula C31H38ClFN2O2S and a molecular weight of 557.18 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
PubChem CID142015291
Molecular FormulaC31H38ClFN2O2S
Molecular Weight557.18 g/mol
Exact Mass556.23
IUPAC Name(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
SMILESCc1ccc(C(=O)N2CC[C@H](CN3CCC(O)(CCCc4ccc(F)cc4)CC3)C2)cc1Cl.c1ccsc1
InChIInChI=1S/C27H34ClFN2O2.C4H4S/c1-20-4-7-23(17-25(20)28)26(32)31-14-10-22(19-31)18-30-15-12-27(33,13-16-30)11-2-3-21-5-8-24(29)9-6-21;1-2-4-5-3-1/h4-9,17,22,33H,2-3,10-16,18-19H2,1H3;1-4H/t22-;/m1./s1
InChIKeyCFHCANWFXXGGGI-VZYDHVRKSA-N
XLogP6.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.18
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015563
N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
CID 142015365
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene
CID 142015543
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
phenyl-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015550
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
(3-chloro-4-methylphenyl)-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]methanone
CID 166317902
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene
CID 142015525
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
CID 142015184
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The IUPAC name of (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene (CID 142015291) is (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene is Cc1ccc(C(=O)N2CC[C@H](CN3CCC(O)(CCCc4ccc(F)cc4)CC3)C2)cc1Cl.c1ccsc1.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
The InChIKey is CFHCANWFXXGGGI-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H34ClFN2O2.C4H4S/c1-20-4-7-23(17-25(20)28)26(32)31-14-10-22(19-31)18-30-15-12-27(33,13-16-30)11-2-3-21-5-8-24(29)9-6-21;1-2-4-5-3-1/h4-9,17,22,33H,2-3,10-16,18-19H2,1H3;1-4H/t22-;/m1./s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene?
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene has a molecular weight of 557.18 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene is sourced from PubChem (CID 142015291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).