3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C29H39BFN3O — CID 177356263

IUPAC3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCCCB(C)c1ccnc(C)c1/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1
InChIInChI=1S/C29H39BFN3O/c1-8-12-30(5)26-9-13-32-22(4)25(26)16-20(2)19-34-14-10-23(11-15-34)28-21(3)17-24(18-27(28)31)29(35)33(6)7/h9-10,13,16-18H,8,11-12,14-15,19H2,1-7H3/b20-16+
InChIKeyZZFVDGSYGCLZGO-CAPFRKAQSA-N
MW475.46 g/mol
LogP5.47
Rot. Bonds8

About 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177356263) has the molecular formula C29H39BFN3O and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177356263
Molecular FormulaC29H39BFN3O
Molecular Weight475.46 g/mol
Exact Mass475.32
IUPAC Name3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCCCB(C)c1ccnc(C)c1/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1
InChIInChI=1S/C29H39BFN3O/c1-8-12-30(5)26-9-13-32-22(4)25(26)16-20(2)19-34-14-10-23(11-15-34)28-21(3)17-24(18-27(28)31)29(35)33(6)7/h9-10,13,16-18H,8,11-12,14-15,19H2,1-7H3/b20-16+
InChIKeyZZFVDGSYGCLZGO-CAPFRKAQSA-N
XLogP5.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177356263) is 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CCCB(C)c1ccnc(C)c1/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1.
What is the InChIKey of 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is ZZFVDGSYGCLZGO-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H39BFN3O/c1-8-12-30(5)26-9-13-32-22(4)25(26)16-20(2)19-34-14-10-23(11-15-34)28-21(3)17-24(18-27(28)31)29(35)33(6)7/h9-10,13,16-18H,8,11-12,14-15,19H2,1-7H3/b20-16+.
What are the key properties of 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 475.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177356263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).