N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline

C43H45F3N4O2S — CID 137144244

IUPACN,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccnc(-c5cc(C(F)(F)F)n[nH]5)c4)s3)cc2)cc1
InChIInChI=1S/C43H45F3N4O2S/c1-3-5-7-9-27-51-36-19-15-34(16-20-36)50(35-17-21-37(22-18-35)52-28-10-8-6-4-2)33-13-11-31(12-14-33)40-23-24-41(53-40)32-25-26-47-38(29-32)39-30-42(49-48-39)43(44,45)46/h11-26,29-30H,3-10,27-28H2,1-2H3,(H,48,49)
InChIKeyJVYBLVIWIYWMFX-UHFFFAOYSA-N
MW738.92 g/mol
LogP13.27
Rot. Bonds18

About N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline

N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline (PubChem CID 137144244) has the molecular formula C43H45F3N4O2S and a molecular weight of 738.92 g/mol. Its IUPAC name is N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline
PubChem CID137144244
Molecular FormulaC43H45F3N4O2S
Molecular Weight738.92 g/mol
Exact Mass738.32
IUPAC NameN,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccnc(-c5cc(C(F)(F)F)n[nH]5)c4)s3)cc2)cc1
InChIInChI=1S/C43H45F3N4O2S/c1-3-5-7-9-27-51-36-19-15-34(16-20-36)50(35-17-21-37(22-18-35)52-28-10-8-6-4-2)33-13-11-31(12-14-33)40-23-24-41(53-40)32-25-26-47-38(29-32)39-30-42(49-48-39)43(44,45)46/h11-26,29-30H,3-10,27-28H2,1-2H3,(H,48,49)
InChIKeyJVYBLVIWIYWMFX-UHFFFAOYSA-N
XLogP13.27
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline?
The IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline (CID 137144244) is N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccnc(-c5cc(C(F)(F)F)n[nH]5)c4)s3)cc2)cc1.
What is the InChIKey of N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline?
The InChIKey is JVYBLVIWIYWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N4O2S/c1-3-5-7-9-27-51-36-19-15-34(16-20-36)50(35-17-21-37(22-18-35)52-28-10-8-6-4-2)33-13-11-31(12-14-33)40-23-24-41(53-40)32-25-26-47-38(29-32)39-30-42(49-48-39)43(44,45)46/h11-26,29-30H,3-10,27-28H2,1-2H3,(H,48,49).
What are the key properties of N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline?
N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline has a molecular weight of 738.92 g/mol, XLogP of 13.27, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline is sourced from PubChem (CID 137144244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).