[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol

C35H39FN2O2 — CID 142014941

IUPAC[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
SMILESO=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.OCCc1ccccc1
InChIInChI=1S/C27H29FN2O.C8H10O/c28-24-10-8-21(9-11-24)22-13-15-29(16-14-22)18-20-12-17-30(19-20)27(31)26-7-3-5-23-4-1-2-6-25(23)26;9-7-6-8-4-2-1-3-5-8/h1-11,20,22H,12-19H2;1-5,9H,6-7H2/t20-;/m1./s1
InChIKeySNKVBYIZRKUBNW-VEIFNGETSA-N
MW538.71 g/mol
LogP6.54
Rot. Bonds6

About [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol (PubChem CID 142014941) has the molecular formula C35H39FN2O2 and a molecular weight of 538.71 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol.

Molecular Properties

Compound Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
PubChem CID142014941
Molecular FormulaC35H39FN2O2
Molecular Weight538.71 g/mol
Exact Mass538.30
IUPAC Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
SMILESO=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.OCCc1ccccc1
InChIInChI=1S/C27H29FN2O.C8H10O/c28-24-10-8-21(9-11-24)22-13-15-29(16-14-22)18-20-12-17-30(19-20)27(31)26-7-3-5-23-4-1-2-6-25(23)26;9-7-6-8-4-2-1-3-5-8/h1-11,20,22H,12-19H2;1-5,9H,6-7H2/t20-;/m1./s1
InChIKeySNKVBYIZRKUBNW-VEIFNGETSA-N
XLogP6.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142014913
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;prop-2-en-1-ol
CID 142014921
(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015382
cyclopropane;[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
CID 142015086
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18723490
[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015711
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59923154
1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone
CID 18723461
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18335086
[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59885004
methyl 4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidine-3-carboxylate
CID 18723536

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol?
The IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol (CID 142014941) is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol.
What is the SMILES notation for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol?
The canonical SMILES for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol is O=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.OCCc1ccccc1.
What is the InChIKey of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol?
The InChIKey is SNKVBYIZRKUBNW-VEIFNGETSA-N. The full InChI is InChI=1S/C27H29FN2O.C8H10O/c28-24-10-8-21(9-11-24)22-13-15-29(16-14-22)18-20-12-17-30(19-20)27(31)26-7-3-5-23-4-1-2-6-25(23)26;9-7-6-8-4-2-1-3-5-8/h1-11,20,22H,12-19H2;1-5,9H,6-7H2/t20-;/m1./s1.
What are the key properties of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol?
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol has a molecular weight of 538.71 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol is sourced from PubChem (CID 142014941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).