N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine

C29H35ClFN3O — CID 121412876

IUPACN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine
SMILESCC(C)N(CC1CCN(CCOc2ccccc2F)CC1)[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C29H35ClFN3O/c1-22(2)34(29(27-8-5-6-16-32-27)24-10-12-25(30)13-11-24)21-23-14-17-33(18-15-23)19-20-35-28-9-4-3-7-26(28)31/h3-13,16,22-23,29H,14-15,17-21H2,1-2H3/t29-/m0/s1
InChIKeyZKYALRCNUQTHOP-LJAQVGFWSA-N
MW496.07 g/mol
LogP6.46
Rot. Bonds10

About N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine (PubChem CID 121412876) has the molecular formula C29H35ClFN3O and a molecular weight of 496.07 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine
PubChem CID121412876
Molecular FormulaC29H35ClFN3O
Molecular Weight496.07 g/mol
Exact Mass495.25
IUPAC NameN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine
SMILESCC(C)N(CC1CCN(CCOc2ccccc2F)CC1)[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C29H35ClFN3O/c1-22(2)34(29(27-8-5-6-16-32-27)24-10-12-25(30)13-11-24)21-23-14-17-33(18-15-23)19-20-35-28-9-4-3-7-26(28)31/h3-13,16,22-23,29H,14-15,17-21H2,1-2H3/t29-/m0/s1
InChIKeyZKYALRCNUQTHOP-LJAQVGFWSA-N
XLogP6.46
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.07
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine (CID 121412876) is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine is CC(C)N(CC1CCN(CCOc2ccccc2F)CC1)[C@@H](c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine?
The InChIKey is ZKYALRCNUQTHOP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35ClFN3O/c1-22(2)34(29(27-8-5-6-16-32-27)24-10-12-25(30)13-11-24)21-23-14-17-33(18-15-23)19-20-35-28-9-4-3-7-26(28)31/h3-13,16,22-23,29H,14-15,17-21H2,1-2H3/t29-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine?
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine has a molecular weight of 496.07 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 121412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).