3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C29H33ClF3N4O4PS — CID 143424787

IUPAC3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=C/C=C\C=C(\Cl)C(C)C(C)Pc1cc(-n2cnc3ccc(CCNC(C)C=O)cc32)sc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32ClN4O2PS.C2HF3O2/c1-5-6-7-8-21(28)18(3)19(4)35-24-14-25(36-26(24)27(29)34)32-16-31-22-10-9-20(13-23(22)32)11-12-30-17(2)15-33;3-2(4,5)1(6)7/h5-10,13-19,30,35H,1,11-12H2,2-4H3,(H2,29,34);(H,6,7)/b7-6-,21-8+;
InChIKeyVCWABJMPBHDZKF-YKWNPUGCSA-N
MW657.10 g/mol
LogP5.73
Rot. Bonds13

About 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 143424787) has the molecular formula C29H33ClF3N4O4PS and a molecular weight of 657.10 g/mol. Its IUPAC name is 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID143424787
Molecular FormulaC29H33ClF3N4O4PS
Molecular Weight657.10 g/mol
Exact Mass656.16
IUPAC Name3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=C/C=C\C=C(\Cl)C(C)C(C)Pc1cc(-n2cnc3ccc(CCNC(C)C=O)cc32)sc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32ClN4O2PS.C2HF3O2/c1-5-6-7-8-21(28)18(3)19(4)35-24-14-25(36-26(24)27(29)34)32-16-31-22-10-9-20(13-23(22)32)11-12-30-17(2)15-33;3-2(4,5)1(6)7/h5-10,13-19,30,35H,1,11-12H2,2-4H3,(H2,29,34);(H,6,7)/b7-6-,21-8+;
InChIKeyVCWABJMPBHDZKF-YKWNPUGCSA-N
XLogP5.73
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.10
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 143424801
tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate
CID 143424795
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 87664859
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821102
5-[6-(ethenylsulfanylmethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 143424765
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 59821152
3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 71206814
[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69135581
5-[6-(2-amino-2-iminoethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 59821050
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(2,3-dihydroxypropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821120
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 143424811
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 89371821

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 143424787) is 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is C=C/C=C\C=C(\Cl)C(C)C(C)Pc1cc(-n2cnc3ccc(CCNC(C)C=O)cc32)sc1C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCWABJMPBHDZKF-YKWNPUGCSA-N. The full InChI is InChI=1S/C27H32ClN4O2PS.C2HF3O2/c1-5-6-7-8-21(28)18(3)19(4)35-24-14-25(36-26(24)27(29)34)32-16-31-22-10-9-20(13-23(22)32)11-12-30-17(2)15-33;3-2(4,5)1(6)7/h5-10,13-19,30,35H,1,11-12H2,2-4H3,(H2,29,34);(H,6,7)/b7-6-,21-8+;.
What are the key properties of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 657.10 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[6-[2-(1-oxopropan-2-ylamino)ethyl]benzimidazol-1-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143424787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).