N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H29F3N4O5 — CID 90456465

IUPACN-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCO)c(N2CCOCC2)c1
InChIInChI=1S/C27H29F3N4O5/c1-18-23(15-22(17-31-18)33-25(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-8-37-9-6-34)26(32-16-20)39-12-11-38-10-7-35/h2-4,13-17,35H,5-12H2,1H3,(H,33,36)
InChIKeyUOSJJLNSEIPARI-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.95
Rot. Bonds10

About N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456465) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456465
Molecular FormulaC27H29F3N4O5
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC NameN-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCO)c(N2CCOCC2)c1
InChIInChI=1S/C27H29F3N4O5/c1-18-23(15-22(17-31-18)33-25(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-8-37-9-6-34)26(32-16-20)39-12-11-38-10-7-35/h2-4,13-17,35H,5-12H2,1H3,(H,33,36)
InChIKeyUOSJJLNSEIPARI-UHFFFAOYSA-N
XLogP3.95
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456465) is N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCO)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UOSJJLNSEIPARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c1-18-23(15-22(17-31-18)33-25(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-8-37-9-6-34)26(32-16-20)39-12-11-38-10-7-35/h2-4,13-17,35H,5-12H2,1H3,(H,33,36).
What are the key properties of N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).