2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)

C120H108F9N7O27S2 — CID 160900388

IUPAC2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)
SMILESCC(=O)c1ccc(CNC(=O)c2cc(F)ccc2C(=O)O)cc1.CC(=O)c1ccccc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1C(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H22O3.C18H13F6NO2.C17H14FNO4.C17H16N2O4.C16H13F2NO4.2C16H15NO5S/c1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-10(26)14-4-2-3-5-15(14)16(27)25-9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-10(20)12-4-2-11(3-5-12)9-19-16(21)15-8-13(18)6-7-14(15)17(22)23;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23;17-16(18)23-13-8-4-1-5-10(13)9-19-14(20)11-6-2-3-7-12(11)15(21)22;2*1-23(21,22)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-12H,3-5,13H2,1-2H3,(H,22,23);2-8H,9H2,1H3,(H,25,27);2-8H,9H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23);1-8,16H,9H2,(H,19,20)(H,21,22);2*2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeySPKQTBHUALNRNF-UHFFFAOYSA-N
MW2315.32 g/mol
LogP20.38
Rot. Bonds38

About 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)

2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) (PubChem CID 160900388) has the molecular formula C120H108F9N7O27S2 and a molecular weight of 2315.32 g/mol. Its IUPAC name is 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid).

Molecular Properties

Compound Name2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)
PubChem CID160900388
Molecular FormulaC120H108F9N7O27S2
Molecular Weight2315.32 g/mol
Exact Mass2313.66
IUPAC Name2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)
SMILESCC(=O)c1ccc(CNC(=O)c2cc(F)ccc2C(=O)O)cc1.CC(=O)c1ccccc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1C(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H22O3.C18H13F6NO2.C17H14FNO4.C17H16N2O4.C16H13F2NO4.2C16H15NO5S/c1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-10(26)14-4-2-3-5-15(14)16(27)25-9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-10(20)12-4-2-11(3-5-12)9-19-16(21)15-8-13(18)6-7-14(15)17(22)23;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23;17-16(18)23-13-8-4-1-5-10(13)9-19-14(20)11-6-2-3-7-12(11)15(21)22;2*1-23(21,22)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-12H,3-5,13H2,1-2H3,(H,22,23);2-8H,9H2,1H3,(H,25,27);2-8H,9H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23);1-8,16H,9H2,(H,19,20)(H,21,22);2*2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeySPKQTBHUALNRNF-UHFFFAOYSA-N
XLogP20.38
TPSA570.21 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002315.32
LogP ≤ 520.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)?
The IUPAC name of 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) (CID 160900388) is 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid).
What is the SMILES notation for 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)?
The canonical SMILES for 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) is CC(=O)c1ccc(CNC(=O)c2cc(F)ccc2C(=O)O)cc1.CC(=O)c1ccccc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)cc1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1C(=O)NCc1ccccc1OC(F)F.
What is the InChIKey of 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)?
The InChIKey is SPKQTBHUALNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C18H13F6NO2.C17H14FNO4.C17H16N2O4.C16H13F2NO4.2C16H15NO5S/c1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-10(26)14-4-2-3-5-15(14)16(27)25-9-11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-10(20)12-4-2-11(3-5-12)9-19-16(21)15-8-13(18)6-7-14(15)17(22)23;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23;17-16(18)23-13-8-4-1-5-10(13)9-19-14(20)11-6-2-3-7-12(11)15(21)22;2*1-23(21,22)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-12H,3-5,13H2,1-2H3,(H,22,23);2-8H,9H2,1H3,(H,25,27);2-8H,9H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23);1-8,16H,9H2,(H,19,20)(H,21,22);2*2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)?
2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) has a molecular weight of 2315.32 g/mol, XLogP of 20.38, 38 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid) is sourced from PubChem (CID 160900388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).