1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine

C30H35Cl2FN2S — CID 70210983

IUPAC1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
SMILESF[C@H](Cc1ccccc1)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C30H35Cl2FN2S/c31-27-7-6-24(30(32)16-27)17-35-19-26(29(20-35)25-10-13-36-21-25)18-34-11-8-23(9-12-34)15-28(33)14-22-4-2-1-3-5-22/h1-7,10,13,16,21,23,26,28-29H,8-9,11-12,14-15,17-20H2/t26?,28-,29?/m1/s1
InChIKeyVEAUXCXCPNQOEL-CGCOGMFASA-N
MW545.60 g/mol
LogP7.95
Rot. Bonds9

About 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine

1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine (PubChem CID 70210983) has the molecular formula C30H35Cl2FN2S and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
PubChem CID70210983
Molecular FormulaC30H35Cl2FN2S
Molecular Weight545.60 g/mol
Exact Mass544.19
IUPAC Name1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
SMILESF[C@H](Cc1ccccc1)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C30H35Cl2FN2S/c31-27-7-6-24(30(32)16-27)17-35-19-26(29(20-35)25-10-13-36-21-25)18-34-11-8-23(9-12-34)15-28(33)14-22-4-2-1-3-5-22/h1-7,10,13,16,21,23,26,28-29H,8-9,11-12,14-15,17-20H2/t26?,28-,29?/m1/s1
InChIKeyVEAUXCXCPNQOEL-CGCOGMFASA-N
XLogP7.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-methoxypentyl)piperidine
CID 10118310
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
CID 70116945
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
CID 70118280
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
CID 18423435
3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile
CID 142916191
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
CID 142015330

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine?
The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine (CID 70210983) is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine.
What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine?
The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine is F[C@H](Cc1ccccc1)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1.
What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine?
The InChIKey is VEAUXCXCPNQOEL-CGCOGMFASA-N. The full InChI is InChI=1S/C30H35Cl2FN2S/c31-27-7-6-24(30(32)16-27)17-35-19-26(29(20-35)25-10-13-36-21-25)18-34-11-8-23(9-12-34)15-28(33)14-22-4-2-1-3-5-22/h1-7,10,13,16,21,23,26,28-29H,8-9,11-12,14-15,17-20H2/t26?,28-,29?/m1/s1.
What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine?
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine has a molecular weight of 545.60 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine is sourced from PubChem (CID 70210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).