3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline

C23H22Cl2F2N2 — CID 134135129

IUPAC3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline
SMILESFC1(F)CCN(Cc2nc3cc(Cl)ccc3cc2Cl)CC1CCc1ccccc1
InChIInChI=1S/C23H22Cl2F2N2/c24-19-9-7-17-12-20(25)22(28-21(17)13-19)15-29-11-10-23(26,27)18(14-29)8-6-16-4-2-1-3-5-16/h1-5,7,9,12-13,18H,6,8,10-11,14-15H2
InChIKeyPHCTYHSEYGCLJD-UHFFFAOYSA-N
MW435.35 g/mol
LogP6.63
Rot. Bonds5

About 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline

3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline (PubChem CID 134135129) has the molecular formula C23H22Cl2F2N2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline
PubChem CID134135129
Molecular FormulaC23H22Cl2F2N2
Molecular Weight435.35 g/mol
Exact Mass434.11
IUPAC Name3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline
SMILESFC1(F)CCN(Cc2nc3cc(Cl)ccc3cc2Cl)CC1CCc1ccccc1
InChIInChI=1S/C23H22Cl2F2N2/c24-19-9-7-17-12-20(25)22(28-21(17)13-19)15-29-11-10-23(26,27)18(14-29)8-6-16-4-2-1-3-5-16/h1-5,7,9,12-13,18H,6,8,10-11,14-15H2
InChIKeyPHCTYHSEYGCLJD-UHFFFAOYSA-N
XLogP6.63
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline?
The IUPAC name of 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline (CID 134135129) is 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline is FC1(F)CCN(Cc2nc3cc(Cl)ccc3cc2Cl)CC1CCc1ccccc1.
What is the InChIKey of 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline?
The InChIKey is PHCTYHSEYGCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2/c24-19-9-7-17-12-20(25)22(28-21(17)13-19)15-29-11-10-23(26,27)18(14-29)8-6-16-4-2-1-3-5-16/h1-5,7,9,12-13,18H,6,8,10-11,14-15H2.
What are the key properties of 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline?
3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline has a molecular weight of 435.35 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 134135129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).