N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide

C39H44FN5O4 — CID 166019947

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide
SMILESCN(C)c1ccc(CCNC(=O)c2cc(F)ccc2C(=O)N2CCC(Oc3ccc(-c4ccc(CN5CCOCC5)cc4)cn3)CC2)cc1
InChIInChI=1S/C39H44FN5O4/c1-43(2)33-11-5-28(6-12-33)15-18-41-38(46)36-25-32(40)10-13-35(36)39(47)45-19-16-34(17-20-45)49-37-14-9-31(26-42-37)30-7-3-29(4-8-30)27-44-21-23-48-24-22-44/h3-14,25-26,34H,15-24,27H2,1-2H3,(H,41,46)
InChIKeyBCTPJUXSZGARAF-UHFFFAOYSA-N
MW665.81 g/mol
LogP5.44
Rot. Bonds11

About N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide (PubChem CID 166019947) has the molecular formula C39H44FN5O4 and a molecular weight of 665.81 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide
PubChem CID166019947
Molecular FormulaC39H44FN5O4
Molecular Weight665.81 g/mol
Exact Mass665.34
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide
SMILESCN(C)c1ccc(CCNC(=O)c2cc(F)ccc2C(=O)N2CCC(Oc3ccc(-c4ccc(CN5CCOCC5)cc4)cn3)CC2)cc1
InChIInChI=1S/C39H44FN5O4/c1-43(2)33-11-5-28(6-12-33)15-18-41-38(46)36-25-32(40)10-13-35(36)39(47)45-19-16-34(17-20-45)49-37-14-9-31(26-42-37)30-7-3-29(4-8-30)27-44-21-23-48-24-22-44/h3-14,25-26,34H,15-24,27H2,1-2H3,(H,41,46)
InChIKeyBCTPJUXSZGARAF-UHFFFAOYSA-N
XLogP5.44
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide (CID 166019947) is N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide is CN(C)c1ccc(CCNC(=O)c2cc(F)ccc2C(=O)N2CCC(Oc3ccc(-c4ccc(CN5CCOCC5)cc4)cn3)CC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide?
The InChIKey is BCTPJUXSZGARAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O4/c1-43(2)33-11-5-28(6-12-33)15-18-41-38(46)36-25-32(40)10-13-35(36)39(47)45-19-16-34(17-20-45)49-37-14-9-31(26-42-37)30-7-3-29(4-8-30)27-44-21-23-48-24-22-44/h3-14,25-26,34H,15-24,27H2,1-2H3,(H,41,46).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide has a molecular weight of 665.81 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 166019947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).