1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine

C30H40F2N2 — CID 142021228

IUPAC1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine
SMILESFc1ccc(CCCC2CCN(C3CN(CCC4CCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C30H40F2N2/c31-27-12-10-24(11-13-27)6-2-7-25-15-18-34(19-16-25)30-22-33(17-14-23-4-1-5-23)21-29(30)26-8-3-9-28(32)20-26/h3,8-13,20,23,25,29-30H,1-2,4-7,14-19,21-22H2/t29-,30?/m1/s1
InChIKeyWZZLPESEOKKNNM-IDCGIGBZSA-N
MW466.66 g/mol
LogP6.66
Rot. Bonds9

About 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine

1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine (PubChem CID 142021228) has the molecular formula C30H40F2N2 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine.

Molecular Properties

Compound Name1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine
PubChem CID142021228
Molecular FormulaC30H40F2N2
Molecular Weight466.66 g/mol
Exact Mass466.32
IUPAC Name1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine
SMILESFc1ccc(CCCC2CCN(C3CN(CCC4CCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C30H40F2N2/c31-27-12-10-24(11-13-27)6-2-7-25-15-18-34(19-16-25)30-22-33(17-14-23-4-1-5-23)21-29(30)26-8-3-9-28(32)20-26/h3,8-13,20,23,25,29-30H,1-2,4-7,14-19,21-22H2/t29-,30?/m1/s1
InChIKeyWZZLPESEOKKNNM-IDCGIGBZSA-N
XLogP6.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane
CID 142021251
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672487
1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane
CID 110826346
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 59963237
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine?
The IUPAC name of 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine (CID 142021228) is 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine.
What is the SMILES notation for 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine?
The canonical SMILES for 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine is Fc1ccc(CCCC2CCN(C3CN(CCC4CCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine?
The InChIKey is WZZLPESEOKKNNM-IDCGIGBZSA-N. The full InChI is InChI=1S/C30H40F2N2/c31-27-12-10-24(11-13-27)6-2-7-25-15-18-34(19-16-25)30-22-33(17-14-23-4-1-5-23)21-29(30)26-8-3-9-28(32)20-26/h3,8-13,20,23,25,29-30H,1-2,4-7,14-19,21-22H2/t29-,30?/m1/s1.
What are the key properties of 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine?
1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine has a molecular weight of 466.66 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-(2-cyclobutylethyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]-4-[3-(4-fluorophenyl)propyl]piperidine is sourced from PubChem (CID 142021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).