1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide

C129H104ClF24N9O10 — CID 159204800

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
SMILESCc1cccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.Cc1cccc(N/C(=N/CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)NC#N)c1.N#CN/C(=N\CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccccc1.O=C(CCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C35H29ClF6O3.C32H26F6N4O2.C31H24F6N4O2.C31H25F6NO3/c36-28-15-13-25(14-16-28)32(18-6-19-32)31(43)17-20-33(23-24-7-2-1-3-8-24,26-9-4-11-29(21-26)44-34(37,38)39)27-10-5-12-30(22-27)45-35(40,41)42;1-22-8-5-13-26(16-22)42-29(41-21-39)40-20-30(19-23-9-3-2-4-10-23,24-11-6-14-27(17-24)43-31(33,34)35)25-12-7-15-28(18-25)44-32(36,37)38;32-30(33,34)42-26-15-7-11-23(17-26)29(19-22-9-3-1-4-10-22,24-12-8-16-27(18-24)43-31(35,36)37)20-39-28(40-21-38)41-25-13-5-2-6-14-25;1-21-8-5-11-23(16-21)28(39)38-20-29(19-22-9-3-2-4-10-22,24-12-6-14-26(17-24)40-30(32,33)34)25-13-7-15-27(18-25)41-31(35,36)37/h1-5,7-16,21-22H,6,17-20,23H2;2-18H,19-20H2,1H3,(H2,40,41,42);1-18H,19-20H2,(H2,39,40,41);2-18H,19-20H2,1H3,(H,38,39)
InChIKeyKPSYEDXYLLQJNO-UHFFFAOYSA-N
MW2431.71 g/mol
LogP33.30
Rot. Bonds38

About 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide

1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide (PubChem CID 159204800) has the molecular formula C129H104ClF24N9O10 and a molecular weight of 2431.71 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
PubChem CID159204800
Molecular FormulaC129H104ClF24N9O10
Molecular Weight2431.71 g/mol
Exact Mass2429.72
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
SMILESCc1cccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.Cc1cccc(N/C(=N/CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)NC#N)c1.N#CN/C(=N\CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccccc1.O=C(CCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C35H29ClF6O3.C32H26F6N4O2.C31H24F6N4O2.C31H25F6NO3/c36-28-15-13-25(14-16-28)32(18-6-19-32)31(43)17-20-33(23-24-7-2-1-3-8-24,26-9-4-11-29(21-26)44-34(37,38)39)27-10-5-12-30(22-27)45-35(40,41)42;1-22-8-5-13-26(16-22)42-29(41-21-39)40-20-30(19-23-9-3-2-4-10-23,24-11-6-14-27(17-24)43-31(33,34)35)25-12-7-15-28(18-25)44-32(36,37)38;32-30(33,34)42-26-15-7-11-23(17-26)29(19-22-9-3-1-4-10-22,24-12-8-16-27(18-24)43-31(35,36)37)20-39-28(40-21-38)41-25-13-5-2-6-14-25;1-21-8-5-11-23(16-21)28(39)38-20-29(19-22-9-3-2-4-10-22,24-12-6-14-26(17-24)40-30(32,33)34)25-13-7-15-27(18-25)41-31(35,36)37/h1-5,7-16,21-22H,6,17-20,23H2;2-18H,19-20H2,1H3,(H2,40,41,42);1-18H,19-20H2,(H2,39,40,41);2-18H,19-20H2,1H3,(H,38,39)
InChIKeyKPSYEDXYLLQJNO-UHFFFAOYSA-N
XLogP33.30
TPSA240.43 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.71
LogP ≤ 533.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide (CID 159204800) is 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide is Cc1cccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.Cc1cccc(N/C(=N/CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)NC#N)c1.N#CN/C(=N\CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccccc1.O=C(CCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The InChIKey is KPSYEDXYLLQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF6O3.C32H26F6N4O2.C31H24F6N4O2.C31H25F6NO3/c36-28-15-13-25(14-16-28)32(18-6-19-32)31(43)17-20-33(23-24-7-2-1-3-8-24,26-9-4-11-29(21-26)44-34(37,38)39)27-10-5-12-30(22-27)45-35(40,41)42;1-22-8-5-13-26(16-22)42-29(41-21-39)40-20-30(19-23-9-3-2-4-10-23,24-11-6-14-27(17-24)43-31(33,34)35)25-12-7-15-28(18-25)44-32(36,37)38;32-30(33,34)42-26-15-7-11-23(17-26)29(19-22-9-3-1-4-10-22,24-12-8-16-27(18-24)43-31(35,36)37)20-39-28(40-21-38)41-25-13-5-2-6-14-25;1-21-8-5-11-23(16-21)28(39)38-20-29(19-22-9-3-2-4-10-22,24-12-6-14-26(17-24)40-30(32,33)34)25-13-7-15-27(18-25)41-31(35,36)37/h1-5,7-16,21-22H,6,17-20,23H2;2-18H,19-20H2,1H3,(H2,40,41,42);1-18H,19-20H2,(H2,39,40,41);2-18H,19-20H2,1H3,(H,38,39).
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide has a molecular weight of 2431.71 g/mol, XLogP of 33.30, 38 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-5-phenyl-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-1-one;1-cyano-3-(3-methylphenyl)-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;1-cyano-3-phenyl-2-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]guanidine;3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide is sourced from PubChem (CID 159204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).