3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide

C27H28F3N3O3S — CID 143640298

IUPAC3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1/C(N)=c1\ccc(-c2cc(C(=O)NC(C)C)ccc2C)c\c1=C\N
InChIInChI=1S/C27H28F3N3O3S/c1-15(2)33-26(34)19-6-5-16(3)24(13-19)18-7-9-23(20(12-18)14-31)25(32)22-10-8-21(11-17(22)4)37(35,36)27(28,29)30/h5-15H,31-32H2,1-4H3,(H,33,34)/b20-14-,25-23-
InChIKeyPXMLLCHPDYYOKM-WBUAKJRLSA-N
MW531.60 g/mol
LogP3.21
Rot. Bonds5

About 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide

3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 143640298) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID143640298
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1/C(N)=c1\ccc(-c2cc(C(=O)NC(C)C)ccc2C)c\c1=C\N
InChIInChI=1S/C27H28F3N3O3S/c1-15(2)33-26(34)19-6-5-16(3)24(13-19)18-7-9-23(20(12-18)14-31)25(32)22-10-8-21(11-17(22)4)37(35,36)27(28,29)30/h5-15H,31-32H2,1-4H3,(H,33,34)/b20-14-,25-23-
InChIKeyPXMLLCHPDYYOKM-WBUAKJRLSA-N
XLogP3.21
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3Z,4Z)-4-[(2S)-1-amino-3,3,3-trifluoro-2-methylpropylidene]-3-[(methylideneamino)methylidene]cyclohexa-1,5-dien-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 71120360
4-methyl-N-propan-2-yl-3-(1-propan-2-ylbenzotriazol-5-yl)benzamide
CID 25234536
4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]-N-propan-2-ylbenzamide
CID 67020506
[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine
CID 143640310
N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide
CID 60617975
5-(tert-butylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 6463060
2-fluoro-3-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 81478779
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 52505990
5-(cyclopropylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 51233854
3-methyl-4-[(4-methylsulfonylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 136578574
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
N-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]acetamide
CID 825465

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide (CID 143640298) is 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1cc(S(=O)(=O)C(F)(F)F)ccc1/C(N)=c1\ccc(-c2cc(C(=O)NC(C)C)ccc2C)c\c1=C\N.
What is the InChIKey of 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is PXMLLCHPDYYOKM-WBUAKJRLSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-15(2)33-26(34)19-6-5-16(3)24(13-19)18-7-9-23(20(12-18)14-31)25(32)22-10-8-21(11-17(22)4)37(35,36)27(28,29)30/h5-15H,31-32H2,1-4H3,(H,33,34)/b20-14-,25-23-.
What are the key properties of 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide?
3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 531.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4Z)-3-(aminomethylidene)-4-[amino-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]methylidene]cyclohexa-1,5-dien-1-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 143640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).