4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid

C62H60F12N4O4 — CID 157136360

IUPAC4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid
SMILESCc1cccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.O=C(O)c1ccc(CN(CCCNC(c2ccccc2)c2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H30F6N2O2.C29H30F6N2O2/c34-32(35,36)28-18-24(19-29(20-28)33(37,38)39)22-41(21-23-12-14-27(15-13-23)31(42)43)17-7-16-40-30(25-8-3-1-4-9-25)26-10-5-2-6-11-26;1-19-5-3-6-24(20(19)2)16-36-11-4-12-37(17-21-7-9-23(10-8-21)27(38)39)18-22-13-25(28(30,31)32)15-26(14-22)29(33,34)35/h1-6,8-15,18-20,30,40H,7,16-17,21-22H2,(H,42,43);3,5-10,13-15,36H,4,11-12,16-18H2,1-2H3,(H,38,39)
InChIKeyAJQZZEAUOIHCLC-UHFFFAOYSA-N
MW1153.16 g/mol
LogP15.42
Rot. Bonds23

About 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid

4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid (PubChem CID 157136360) has the molecular formula C62H60F12N4O4 and a molecular weight of 1153.16 g/mol. Its IUPAC name is 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid
PubChem CID157136360
Molecular FormulaC62H60F12N4O4
Molecular Weight1153.16 g/mol
Exact Mass1152.44
IUPAC Name4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid
SMILESCc1cccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.O=C(O)c1ccc(CN(CCCNC(c2ccccc2)c2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H30F6N2O2.C29H30F6N2O2/c34-32(35,36)28-18-24(19-29(20-28)33(37,38)39)22-41(21-23-12-14-27(15-13-23)31(42)43)17-7-16-40-30(25-8-3-1-4-9-25)26-10-5-2-6-11-26;1-19-5-3-6-24(20(19)2)16-36-11-4-12-37(17-21-7-9-23(10-8-21)27(38)39)18-22-13-25(28(30,31)32)15-26(14-22)29(33,34)35/h1-6,8-15,18-20,30,40H,7,16-17,21-22H2,(H,42,43);3,5-10,13-15,36H,4,11-12,16-18H2,1-2H3,(H,38,39)
InChIKeyAJQZZEAUOIHCLC-UHFFFAOYSA-N
XLogP15.42
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.16
LogP ≤ 515.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[4-(1,2,3,6-Tetrahydropyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392457
4-[4-(2-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585457
4-[4-(8-Azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585517
4-[4-(3-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585579
Methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid
CID 44533765
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 166631608
4-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid
CID 71521525
4-[4-[(5E)-1,2,3,4,7,8-hexahydroazocin-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585562
4-[[(3-Fluorophenyl)methylamino]-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
CID 69715825
Methyl 4-[[[3,5-bis[[(4-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate
CID 162653914
Pptn-NC
CID 155561056

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid (CID 157136360) is 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid is Cc1cccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.O=C(O)c1ccc(CN(CCCNC(c2ccccc2)c2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The InChIKey is AJQZZEAUOIHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N2O2.C29H30F6N2O2/c34-32(35,36)28-18-24(19-29(20-28)33(37,38)39)22-41(21-23-12-14-27(15-13-23)31(42)43)17-7-16-40-30(25-8-3-1-4-9-25)26-10-5-2-6-11-26;1-19-5-3-6-24(20(19)2)16-36-11-4-12-37(17-21-7-9-23(10-8-21)27(38)39)18-22-13-25(28(30,31)32)15-26(14-22)29(33,34)35/h1-6,8-15,18-20,30,40H,7,16-17,21-22H2,(H,42,43);3,5-10,13-15,36H,4,11-12,16-18H2,1-2H3,(H,38,39).
What are the key properties of 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 1153.16 g/mol, XLogP of 15.42, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzhydrylamino)propyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]benzoic acid;4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(2,3-dimethylphenyl)methylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 157136360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).