[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone

C31H37FN2O — CID 59885004

IUPAC[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCC(C)(C)[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37FN2O/c1-31(2,3)29-21-34(30(35)28-10-6-8-24-7-4-5-9-27(24)28)20-25(29)19-33-17-15-23(16-18-33)22-11-13-26(32)14-12-22/h4-14,23,25,29H,15-21H2,1-3H3/t25?,29-/m1/s1
InChIKeyYBVBVHNMFVALAW-SNSSHHSLSA-N
MW472.65 g/mol
LogP6.59
Rot. Bonds4

About [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 59885004) has the molecular formula C31H37FN2O and a molecular weight of 472.65 g/mol. Its IUPAC name is [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID59885004
Molecular FormulaC31H37FN2O
Molecular Weight472.65 g/mol
Exact Mass472.29
IUPAC Name[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCC(C)(C)[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37FN2O/c1-31(2,3)29-21-34(30(35)28-10-6-8-24-7-4-5-9-27(24)28)20-25(29)19-33-17-15-23(16-18-33)22-11-13-26(32)14-12-22/h4-14,23,25,29H,15-21H2,1-3H3/t25?,29-/m1/s1
InChIKeyYBVBVHNMFVALAW-SNSSHHSLSA-N
XLogP6.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
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,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015711
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18723490
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
[(3S)-3-cyclopentyl-4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015693
[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate
CID 18335088
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;prop-2-en-1-ol
CID 142014921
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 59885004) is [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is CC(C)(C)[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is YBVBVHNMFVALAW-SNSSHHSLSA-N. The full InChI is InChI=1S/C31H37FN2O/c1-31(2,3)29-21-34(30(35)28-10-6-8-24-7-4-5-9-27(24)28)20-25(29)19-33-17-15-23(16-18-33)22-11-13-26(32)14-12-22/h4-14,23,25,29H,15-21H2,1-3H3/t25?,29-/m1/s1.
What are the key properties of [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 472.65 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 59885004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).