4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

C26H30ClFN2 — CID 23090944

IUPAC4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESFc1cc(C#CCCN2CCC(c3ccc(Cl)cc3)CC2)ccc1CN1CCCC1
InChIInChI=1S/C26H30ClFN2/c27-25-10-8-22(9-11-25)23-12-17-29(18-13-23)14-2-1-5-21-6-7-24(26(28)19-21)20-30-15-3-4-16-30/h6-11,19,23H,2-4,12-18,20H2
InChIKeyFPWVKFUSBWMWMD-UHFFFAOYSA-N
MW424.99 g/mol
LogP5.70
Rot. Bonds5

About 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (PubChem CID 23090944) has the molecular formula C26H30ClFN2 and a molecular weight of 424.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
PubChem CID23090944
Molecular FormulaC26H30ClFN2
Molecular Weight424.99 g/mol
Exact Mass424.21
IUPAC Name4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESFc1cc(C#CCCN2CCC(c3ccc(Cl)cc3)CC2)ccc1CN1CCCC1
InChIInChI=1S/C26H30ClFN2/c27-25-10-8-22(9-11-25)23-12-17-29(18-13-23)14-2-1-5-21-6-7-24(26(28)19-21)20-30-15-3-4-16-30/h6-11,19,23H,2-4,12-18,20H2
InChIKeyFPWVKFUSBWMWMD-UHFFFAOYSA-N
XLogP5.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597871
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
3-[4-(4-chlorophenyl)piperidin-1-yl]propan-1-amine
CID 82131800
3-[3-fluoro-4-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588437
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
CID 91017912
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (CID 23090944) is 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is Fc1cc(C#CCCN2CCC(c3ccc(Cl)cc3)CC2)ccc1CN1CCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The InChIKey is FPWVKFUSBWMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2/c27-25-10-8-22(9-11-25)23-12-17-29(18-13-23)14-2-1-5-21-6-7-24(26(28)19-21)20-30-15-3-4-16-30/h6-11,19,23H,2-4,12-18,20H2.
What are the key properties of 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine has a molecular weight of 424.99 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is sourced from PubChem (CID 23090944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).