1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C17H24ClFN2O — CID 70785268

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H24ClFN2O/c18-15-10-14(4-5-16(15)19)11-21-9-6-17(22,13-21)12-20-7-2-1-3-8-20/h4-5,10,22H,1-3,6-9,11-13H2
InChIKeyMMVCNOOZUTZSAP-UHFFFAOYSA-N
MW326.84 g/mol
LogP2.90
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70785268) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70785268
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H24ClFN2O/c18-15-10-14(4-5-16(15)19)11-21-9-6-17(22,13-21)12-20-7-2-1-3-8-20/h4-5,10,22H,1-3,6-9,11-13H2
InChIKeyMMVCNOOZUTZSAP-UHFFFAOYSA-N
XLogP2.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70785268) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is OC1(CN2CCCCC2)CCN(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is MMVCNOOZUTZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c18-15-10-14(4-5-16(15)19)11-21-9-6-17(22,13-21)12-20-7-2-1-3-8-20/h4-5,10,22H,1-3,6-9,11-13H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 326.84 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70785268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).