1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene

C29H35Cl2FN2OS — CID 142015419

IUPAC1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene
SMILESFc1ccc(OCCC2CCN(CC3CCN(Cc4ccc(Cl)cc4Cl)C3)CC2)cc1.c1ccsc1
InChIInChI=1S/C25H31Cl2FN2O.C4H4S/c26-22-2-1-21(25(27)15-22)18-30-13-9-20(17-30)16-29-11-7-19(8-12-29)10-14-31-24-5-3-23(28)4-6-24;1-2-4-5-3-1/h1-6,15,19-20H,7-14,16-18H2;1-4H
InChIKeyKKVAOXSUCVZYBO-UHFFFAOYSA-N
MW549.58 g/mol
LogP7.88
Rot. Bonds8

About 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene

1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene (PubChem CID 142015419) has the molecular formula C29H35Cl2FN2OS and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene.

Molecular Properties

Compound Name1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene
PubChem CID142015419
Molecular FormulaC29H35Cl2FN2OS
Molecular Weight549.58 g/mol
Exact Mass548.18
IUPAC Name1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene
SMILESFc1ccc(OCCC2CCN(CC3CCN(Cc4ccc(Cl)cc4Cl)C3)CC2)cc1.c1ccsc1
InChIInChI=1S/C25H31Cl2FN2O.C4H4S/c26-22-2-1-21(25(27)15-22)18-30-13-9-20(17-30)16-29-11-7-19(8-12-29)10-14-31-24-5-3-23(28)4-6-24;1-2-4-5-3-1/h1-6,15,19-20H,7-14,16-18H2;1-4H
InChIKeyKKVAOXSUCVZYBO-UHFFFAOYSA-N
XLogP7.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol
CID 142082647
1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine;oxalic acid
CID 70056141
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 142015455
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
1-(2-ethylbutyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 70054145
4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
CID 142082684

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene?
The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene (CID 142015419) is 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene.
What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene?
The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene is Fc1ccc(OCCC2CCN(CC3CCN(Cc4ccc(Cl)cc4Cl)C3)CC2)cc1.c1ccsc1.
What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene?
The InChIKey is KKVAOXSUCVZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN2O.C4H4S/c26-22-2-1-21(25(27)15-22)18-30-13-9-20(17-30)16-29-11-7-19(8-12-29)10-14-31-24-5-3-23(28)4-6-24;1-2-4-5-3-1/h1-6,15,19-20H,7-14,16-18H2;1-4H.
What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene?
1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene has a molecular weight of 549.58 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene is sourced from PubChem (CID 142015419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).