benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide

C58H58F6N8O4S2 — CID 142224743

IUPACbenzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)Nc3ccccc3)nc2n1C(/C=C\C)=C/C=C.CC.CNc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)N(C)C)nc2n1-c1ccccc1.c1ccccc1
InChIInChI=1S/C30H27F3N4O2S.C20H19F3N4O2S.C6H6.C2H6/c1-5-12-20(8-4)34-25-18-24(38)28-23(30(31,32)33)17-27(36-29(28)37(25)22(13-6-2)14-7-3)40-19-26(39)35-21-15-10-9-11-16-21;1-24-15-10-14(28)18-13(20(21,22)23)9-16(30-11-17(29)26(2)3)25-19(18)27(15)12-7-5-4-6-8-12;1-2-4-6-5-3-1;1-2/h5-18,34H,1-2,4,19H2,3H3,(H,35,39);4-10,24H,11H2,1-3H3;1-6H;1-2H3/b14-7-,20-12+,22-13+;;;
InChIKeyHQVPYZIBBDCJJT-IPKLQUDLSA-N
MW1109.28 g/mol
LogP13.76
Rot. Bonds16

About benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide

benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 142224743) has the molecular formula C58H58F6N8O4S2 and a molecular weight of 1109.28 g/mol. Its IUPAC name is benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Namebenzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID142224743
Molecular FormulaC58H58F6N8O4S2
Molecular Weight1109.28 g/mol
Exact Mass1108.39
IUPAC Namebenzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)Nc3ccccc3)nc2n1C(/C=C\C)=C/C=C.CC.CNc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)N(C)C)nc2n1-c1ccccc1.c1ccccc1
InChIInChI=1S/C30H27F3N4O2S.C20H19F3N4O2S.C6H6.C2H6/c1-5-12-20(8-4)34-25-18-24(38)28-23(30(31,32)33)17-27(36-29(28)37(25)22(13-6-2)14-7-3)40-19-26(39)35-21-15-10-9-11-16-21;1-24-15-10-14(28)18-13(20(21,22)23)9-16(30-11-17(29)26(2)3)25-19(18)27(15)12-7-5-4-6-8-12;1-2-4-6-5-3-1;1-2/h5-18,34H,1-2,4,19H2,3H3,(H,35,39);4-10,24H,11H2,1-3H3;1-6H;1-2H3/b14-7-,20-12+,22-13+;;;
InChIKeyHQVPYZIBBDCJJT-IPKLQUDLSA-N
XLogP13.76
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.28
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-7-(3-hydroxypropylamino)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 142224719
3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N,N-dimethylpropanamide
CID 20790996
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]-N,N-dimethylacetamide
CID 20790460
3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-methylpropanamide
CID 67564367
2-anilino-7-ethoxy-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide
CID 158266622
2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790651
7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 142224840
N-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]formamide;ethane;2-methylprop-1-ene;prop-1-ene
CID 142225586
6-fluoro-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-5-propyl-1,8-naphthyridin-4-one
CID 142224993
2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 142225345
6-fluoro-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-propanoyl-1,8-naphthyridin-4-one
CID 142224562
2-anilino-7-(anilinomethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790701

Frequently Asked Questions

What is the IUPAC name of benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide (CID 142224743) is benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide is C=C/C=C(\C=C)Nc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)Nc3ccccc3)nc2n1C(/C=C\C)=C/C=C.CC.CNc1cc(=O)c2c(C(F)(F)F)cc(SCC(=O)N(C)C)nc2n1-c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HQVPYZIBBDCJJT-IPKLQUDLSA-N. The full InChI is InChI=1S/C30H27F3N4O2S.C20H19F3N4O2S.C6H6.C2H6/c1-5-12-20(8-4)34-25-18-24(38)28-23(30(31,32)33)17-27(36-29(28)37(25)22(13-6-2)14-7-3)40-19-26(39)35-21-15-10-9-11-16-21;1-24-15-10-14(28)18-13(20(21,22)23)9-16(30-11-17(29)26(2)3)25-19(18)27(15)12-7-5-4-6-8-12;1-2-4-6-5-3-1;1-2/h5-18,34H,1-2,4,19H2,3H3,(H,35,39);4-10,24H,11H2,1-3H3;1-6H;1-2H3/b14-7-,20-12+,22-13+;;;.
What are the key properties of benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide?
benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 1109.28 g/mol, XLogP of 13.76, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 142224743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).