(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone

C30H35Cl2FN2O2S — CID 142015231

IUPAC(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone
SMILESCC1CSC=C1C1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC1CN1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C30H35Cl2FN2O2S/c1-20-18-38-19-27(20)26-17-35(30(36)22-2-7-28(31)29(32)14-22)16-23(26)15-34-11-8-21(9-12-34)10-13-37-25-5-3-24(33)4-6-25/h2-7,14,19-21,23,26H,8-13,15-18H2,1H3
InChIKeyRDQSRVZSEGBJEP-UHFFFAOYSA-N
MW577.59 g/mol
LogP7.27
Rot. Bonds8

About (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 142015231) has the molecular formula C30H35Cl2FN2O2S and a molecular weight of 577.59 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone
PubChem CID142015231
Molecular FormulaC30H35Cl2FN2O2S
Molecular Weight577.59 g/mol
Exact Mass576.18
IUPAC Name(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone
SMILESCC1CSC=C1C1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC1CN1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C30H35Cl2FN2O2S/c1-20-18-38-19-27(20)26-17-35(30(36)22-2-7-28(31)29(32)14-22)16-23(26)15-34-11-8-21(9-12-34)10-13-37-25-5-3-24(33)4-6-25/h2-7,14,19-21,23,26H,8-13,15-18H2,1H3
InChIKeyRDQSRVZSEGBJEP-UHFFFAOYSA-N
XLogP7.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 18713522
2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone
CID 142055463
1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine;oxalic acid
CID 70056141
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414
[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91919964
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 142015455
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
(4-fluorophenyl)-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 42863664
(6-chloro-3-pyridinyl)-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]methanone
CID 53150756
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone (CID 142015231) is (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone is CC1CSC=C1C1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC1CN1CCC(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RDQSRVZSEGBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2FN2O2S/c1-20-18-38-19-27(20)26-17-35(30(36)22-2-7-28(31)29(32)14-22)16-23(26)15-34-11-8-21(9-12-34)10-13-37-25-5-3-24(33)4-6-25/h2-7,14,19-21,23,26H,8-13,15-18H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 577.59 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142015231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).