[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

C35H37FN2O2 — CID 142015711

IUPAC[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C(O)Cc2ccccc2)C1
InChIInChI=1S/C35H37FN2O2/c36-30-15-13-26(14-16-30)27-17-19-37(20-18-27)22-29-23-38(24-33(29)34(39)21-25-7-2-1-3-8-25)35(40)32-12-6-10-28-9-4-5-11-31(28)32/h1-16,27,29,33-34,39H,17-24H2/t29-,33-,34?/m1/s1
InChIKeyFIDVXOFJMLFAGD-KLPUMSTOSA-N
MW536.69 g/mol
LogP6.15
Rot. Bonds7

About [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 142015711) has the molecular formula C35H37FN2O2 and a molecular weight of 536.69 g/mol. Its IUPAC name is [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID142015711
Molecular FormulaC35H37FN2O2
Molecular Weight536.69 g/mol
Exact Mass536.28
IUPAC Name[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C(O)Cc2ccccc2)C1
InChIInChI=1S/C35H37FN2O2/c36-30-15-13-26(14-16-30)27-17-19-37(20-18-27)22-29-23-38(24-33(29)34(39)21-25-7-2-1-3-8-25)35(40)32-12-6-10-28-9-4-5-11-31(28)32/h1-16,27,29,33-34,39H,17-24H2/t29-,33-,34?/m1/s1
InChIKeyFIDVXOFJMLFAGD-KLPUMSTOSA-N
XLogP6.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18723490
[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate
CID 18335088
[(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
[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59885004
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18335086
methyl 4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidine-3-carboxylate
CID 18723536
[(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;2-phenylethanol
CID 142014941
[(3S)-3-cyclopentyl-4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015693
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 142015711) is [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C(O)Cc2ccccc2)C1.
What is the InChIKey of [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is FIDVXOFJMLFAGD-KLPUMSTOSA-N. The full InChI is InChI=1S/C35H37FN2O2/c36-30-15-13-26(14-16-30)27-17-19-37(20-18-27)22-29-23-38(24-33(29)34(39)21-25-7-2-1-3-8-25)35(40)32-12-6-10-28-9-4-5-11-31(28)32/h1-16,27,29,33-34,39H,17-24H2/t29-,33-,34?/m1/s1.
What are the key properties of [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 536.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 142015711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).