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FVECACXPDCDAIW-UHFFFAOYSA-N

C42H41F3N6O6 — CID 158151521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.NC(=O)c1ccccc1
InChIInChI=1S/C35H34F3N5O5.C7H7NO/c1-23-17-28(41(2)21-33(44)43-15-13-42(14-16-43)20-24-3-10-30-31(18-24)47-22-46-30)9-11-29(23)48-32-12-8-27(19-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38;8-7(9)6-4-2-1-3-5-6/h3-12,17-19H,13-16,20-22H2,1-2H3,(H,40,45);1-5H,(H2,8,9)
InChIKeyFVECACXPDCDAIW-UHFFFAOYSA-N
MW782.82 g/mol
LogP6.75
Rot. Bonds10

About FVECACXPDCDAIW-UHFFFAOYSA-N

FVECACXPDCDAIW-UHFFFAOYSA-N (PubChem CID 158151521) has the molecular formula C42H41F3N6O6 and a molecular weight of 782.82 g/mol. Its IUPAC name is benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameFVECACXPDCDAIW-UHFFFAOYSA-N
PubChem CID158151521
Molecular FormulaC42H41F3N6O6
Molecular Weight782.82 g/mol
Exact Mass782.30
IUPAC Namebenzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.NC(=O)c1ccccc1
InChIInChI=1S/C35H34F3N5O5.C7H7NO/c1-23-17-28(41(2)21-33(44)43-15-13-42(14-16-43)20-24-3-10-30-31(18-24)47-22-46-30)9-11-29(23)48-32-12-8-27(19-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38;8-7(9)6-4-2-1-3-5-6/h3-12,17-19H,13-16,20-22H2,1-2H3,(H,40,45);1-5H,(H2,8,9)
InChIKeyFVECACXPDCDAIW-UHFFFAOYSA-N
XLogP6.75
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.82
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of FVECACXPDCDAIW-UHFFFAOYSA-N?
The IUPAC name of FVECACXPDCDAIW-UHFFFAOYSA-N (CID 158151521) is benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for FVECACXPDCDAIW-UHFFFAOYSA-N?
The canonical SMILES for FVECACXPDCDAIW-UHFFFAOYSA-N is Cc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.NC(=O)c1ccccc1.
What is the InChIKey of FVECACXPDCDAIW-UHFFFAOYSA-N?
The InChIKey is FVECACXPDCDAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O5.C7H7NO/c1-23-17-28(41(2)21-33(44)43-15-13-42(14-16-43)20-24-3-10-30-31(18-24)47-22-46-30)9-11-29(23)48-32-12-8-27(19-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38;8-7(9)6-4-2-1-3-5-6/h3-12,17-19H,13-16,20-22H2,1-2H3,(H,40,45);1-5H,(H2,8,9).
What are the key properties of FVECACXPDCDAIW-UHFFFAOYSA-N?
FVECACXPDCDAIW-UHFFFAOYSA-N has a molecular weight of 782.82 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for FVECACXPDCDAIW-UHFFFAOYSA-N is sourced from PubChem (CID 158151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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