4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide

C27H14Cl2F10N4O2 — CID 142797418

IUPAC4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide
SMILESCc1cc(C#N)ccc1C(=O)NC1(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Cl)C(C#N)=CC=C(C(N)=O)C1F
InChIInChI=1S/C27H14Cl2F10N4O2/c1-11-6-12(9-40)2-4-15(11)22(45)43-23(13(10-41)3-5-16(20(23)30)21(42)44)19-17(28)7-14(8-18(19)29)24(31,26(34,35)36)25(32,33)27(37,38)39/h2-8,20H,1H3,(H2,42,44)(H,43,45)
InChIKeyWHEVLGWWRIPHLX-UHFFFAOYSA-N
MW687.32 g/mol
LogP6.94
Rot. Bonds6

About 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide

4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide (PubChem CID 142797418) has the molecular formula C27H14Cl2F10N4O2 and a molecular weight of 687.32 g/mol. Its IUPAC name is 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide
PubChem CID142797418
Molecular FormulaC27H14Cl2F10N4O2
Molecular Weight687.32 g/mol
Exact Mass686.03
IUPAC Name4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide
SMILESCc1cc(C#N)ccc1C(=O)NC1(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Cl)C(C#N)=CC=C(C(N)=O)C1F
InChIInChI=1S/C27H14Cl2F10N4O2/c1-11-6-12(9-40)2-4-15(11)22(45)43-23(13(10-41)3-5-16(20(23)30)21(42)44)19-17(28)7-14(8-18(19)29)24(31,26(34,35)36)25(32,33)27(37,38)39/h2-8,20H,1H3,(H2,42,44)(H,43,45)
InChIKeyWHEVLGWWRIPHLX-UHFFFAOYSA-N
XLogP6.94
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.32
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
CID 87560781
N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide
CID 147052446
N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide
CID 165144803
N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide
CID 136516893
3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288830
N-(2-chloro-4-cyanophenyl)-2-methylbenzamide
CID 103799806
N-(2-chloro-4-cyanophenyl)-2-fluoro-3-methylbenzamide
CID 103811028
3-chloro-N-(2-chloro-4-cyanophenyl)-2-methylbenzamide
CID 107143579
4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide
CID 167145578
2,6-dichloro-N-(5-cyano-2-methylphenyl)benzamide
CID 62105070
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide (CID 142797418) is 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide is Cc1cc(C#N)ccc1C(=O)NC1(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Cl)C(C#N)=CC=C(C(N)=O)C1F.
What is the InChIKey of 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is WHEVLGWWRIPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Cl2F10N4O2/c1-11-6-12(9-40)2-4-15(11)22(45)43-23(13(10-41)3-5-16(20(23)30)21(42)44)19-17(28)7-14(8-18(19)29)24(31,26(34,35)36)25(32,33)27(37,38)39/h2-8,20H,1H3,(H2,42,44)(H,43,45).
What are the key properties of 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide?
4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 687.32 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).