2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide

C31H31F5N4O2 — CID 144505843

IUPAC2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2\CCCCC2=C(N)C(F)(F)F)c(C)c1
InChIInChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27H,3-4,6,8,15,17,37H2,1-2H3,(H,40,41)/b30-25?,39-26+
InChIKeyATKYSKXACORALT-AULFVVNNSA-N
MW586.61 g/mol
LogP6.53
Rot. Bonds8

About 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide

2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 144505843) has the molecular formula C31H31F5N4O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide
PubChem CID144505843
Molecular FormulaC31H31F5N4O2
Molecular Weight586.61 g/mol
Exact Mass586.24
IUPAC Name2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2\CCCCC2=C(N)C(F)(F)F)c(C)c1
InChIInChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27H,3-4,6,8,15,17,37H2,1-2H3,(H,40,41)/b30-25?,39-26+
InChIKeyATKYSKXACORALT-AULFVVNNSA-N
XLogP6.53
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide with MolForge

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Related Compounds

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CID 11477988
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide (CID 144505843) is 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide is COc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2\CCCCC2=C(N)C(F)(F)F)c(C)c1.
What is the InChIKey of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is ATKYSKXACORALT-AULFVVNNSA-N. The full InChI is InChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27H,3-4,6,8,15,17,37H2,1-2H3,(H,40,41)/b30-25?,39-26+.
What are the key properties of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide?
2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 586.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).