N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

C31H33F3N2 — CID 162578373

IUPACN-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1
InChIInChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3
InChIKeyHBHBSMKMZUWDOB-UHFFFAOYSA-N
MW490.61 g/mol
LogP9.05
Rot. Bonds7

About N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 162578373) has the molecular formula C31H33F3N2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
PubChem CID162578373
Molecular FormulaC31H33F3N2
Molecular Weight490.61 g/mol
Exact Mass490.26
IUPAC NameN-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1
InChIInChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3
InChIKeyHBHBSMKMZUWDOB-UHFFFAOYSA-N
XLogP9.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[6-(2-methylphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 20637527
N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
CID 155246140
N-[(6-phenyl-2-pyridinyl)-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 59760636
N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
2,6-di(propan-2-yl)-N-[(R)-(2-propan-2-ylphenyl)-(6-pyridin-2-yl-2-pyridinyl)methyl]aniline
CID 102236466
N-[(S)-(4-tert-butylphenyl)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
CID 157467887
2-methyl-N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-phenylmethyl]propan-2-amine;2-methyl-N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]propan-2-amine;N-[[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-naphthalen-1-ylmethyl]-2,6-di(propan-2-yl)aniline;N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline;N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 161443365
6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol
CID 71089292
N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933136
N-[(S)-[6-[(2R)-2-methyl-2,3-dihydro-1H-indol-7-yl]-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 159040776
N-[[6-[4-(dimethylamino)phenyl]-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;N-[[6-(3,5-dimethylphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;N-[[6-(3-methoxyphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 158714877
N-[(R)-[6-(1H-indol-2-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 102236465

Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (CID 162578373) is N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1.
What is the InChIKey of N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is HBHBSMKMZUWDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3.
What are the key properties of N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 490.61 g/mol, XLogP of 9.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 162578373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).