1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C39H40F3N5O5 — CID 86705948

IUPAC1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H40F3N5O5/c1-46(15-16-47-17-19-51-20-18-47)38(50)29-7-3-6-27(22-29)37(49)45-34-12-11-32(52-31-9-4-10-31)24-33(34)35-23-28(13-14-43-35)36(48)44-25-26-5-2-8-30(21-26)39(40,41)42/h2-3,5-8,11-14,21-24,31H,4,9-10,15-20,25H2,1H3,(H,44,48)(H,45,49)
InChIKeyDPDPQMPCESYEPK-UHFFFAOYSA-N
MW715.77 g/mol
LogP6.29
Rot. Bonds12

About 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 86705948) has the molecular formula C39H40F3N5O5 and a molecular weight of 715.77 g/mol. Its IUPAC name is 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID86705948
Molecular FormulaC39H40F3N5O5
Molecular Weight715.77 g/mol
Exact Mass715.30
IUPAC Name1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H40F3N5O5/c1-46(15-16-47-17-19-51-20-18-47)38(50)29-7-3-6-27(22-29)37(49)45-34-12-11-32(52-31-9-4-10-31)24-33(34)35-23-28(13-14-43-35)36(48)44-25-26-5-2-8-30(21-26)39(40,41)42/h2-3,5-8,11-14,21-24,31H,4,9-10,15-20,25H2,1H3,(H,44,48)(H,45,49)
InChIKeyDPDPQMPCESYEPK-UHFFFAOYSA-N
XLogP6.29
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 86705948) is 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is DPDPQMPCESYEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N5O5/c1-46(15-16-47-17-19-51-20-18-47)38(50)29-7-3-6-27(22-29)37(49)45-34-12-11-32(52-31-9-4-10-31)24-33(34)35-23-28(13-14-43-35)36(48)44-25-26-5-2-8-30(21-26)39(40,41)42/h2-3,5-8,11-14,21-24,31H,4,9-10,15-20,25H2,1H3,(H,44,48)(H,45,49).
What are the key properties of 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 715.77 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-cyclobutyloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 86705948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).