N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine

C47H43F6N — CID 90147067

IUPACN-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine
SMILESCCc1c(-c2cc(F)c(F)c(F)c2)cc2ccccc2c1-c1c(CN(C2CCCCC2)C2CCCCC2)c(-c2cc(F)c(F)c(F)c2)cc2ccccc12
InChIInChI=1S/C47H43F6N/c1-2-34-37(30-23-40(48)46(52)41(49)24-30)21-28-13-9-11-19-35(28)44(34)45-36-20-12-10-14-29(36)22-38(31-25-42(50)47(53)43(51)26-31)39(45)27-54(32-15-5-3-6-16-32)33-17-7-4-8-18-33/h9-14,19-26,32-33H,2-8,15-18,27H2,1H3
InChIKeyIOYPSTQBAPAQLA-UHFFFAOYSA-N
MW735.86 g/mol
LogP13.86
Rot. Bonds8

About N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine

N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine (PubChem CID 90147067) has the molecular formula C47H43F6N and a molecular weight of 735.86 g/mol. Its IUPAC name is N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine
PubChem CID90147067
Molecular FormulaC47H43F6N
Molecular Weight735.86 g/mol
Exact Mass735.33
IUPAC NameN-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine
SMILESCCc1c(-c2cc(F)c(F)c(F)c2)cc2ccccc2c1-c1c(CN(C2CCCCC2)C2CCCCC2)c(-c2cc(F)c(F)c(F)c2)cc2ccccc12
InChIInChI=1S/C47H43F6N/c1-2-34-37(30-23-40(48)46(52)41(49)24-30)21-28-13-9-11-19-35(28)44(34)45-36-20-12-10-14-29(36)22-38(31-25-42(50)47(53)43(51)26-31)39(45)27-54(32-15-5-3-6-16-32)33-17-7-4-8-18-33/h9-14,19-26,32-33H,2-8,15-18,27H2,1H3
InChIKeyIOYPSTQBAPAQLA-UHFFFAOYSA-N
XLogP13.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.86
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine?
The IUPAC name of N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine (CID 90147067) is N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine?
The canonical SMILES for N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine is CCc1c(-c2cc(F)c(F)c(F)c2)cc2ccccc2c1-c1c(CN(C2CCCCC2)C2CCCCC2)c(-c2cc(F)c(F)c(F)c2)cc2ccccc12.
What is the InChIKey of N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine?
The InChIKey is IOYPSTQBAPAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F6N/c1-2-34-37(30-23-40(48)46(52)41(49)24-30)21-28-13-9-11-19-35(28)44(34)45-36-20-12-10-14-29(36)22-38(31-25-42(50)47(53)43(51)26-31)39(45)27-54(32-15-5-3-6-16-32)33-17-7-4-8-18-33/h9-14,19-26,32-33H,2-8,15-18,27H2,1H3.
What are the key properties of N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine?
N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine has a molecular weight of 735.86 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[[1-[2-ethyl-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalen-2-yl]methyl]cyclohexanamine is sourced from PubChem (CID 90147067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).