3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine

C30H30F5N5 — CID 123371374

IUPAC3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine
SMILESCCC1=CN=C(N)C(c2ccccc2F)=C(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)C1
InChIInChI=1S/C30H30F5N5/c1-3-18-14-26(27(28(36)37-16-18)21-6-4-5-7-23(21)31)40-12-10-19(11-13-40)29-38-25(17-39(29)2)20-8-9-24(32)22(15-20)30(33,34)35/h4-9,15-17,19H,3,10-14H2,1-2H3,(H2,36,37)
InChIKeyAAINCFULRJHVNU-UHFFFAOYSA-N
MW555.60 g/mol
LogP7.03
Rot. Bonds5

About 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine

3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine (PubChem CID 123371374) has the molecular formula C30H30F5N5 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine.

Molecular Properties

Compound Name3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine
PubChem CID123371374
Molecular FormulaC30H30F5N5
Molecular Weight555.60 g/mol
Exact Mass555.24
IUPAC Name3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine
SMILESCCC1=CN=C(N)C(c2ccccc2F)=C(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)C1
InChIInChI=1S/C30H30F5N5/c1-3-18-14-26(27(28(36)37-16-18)21-6-4-5-7-23(21)31)40-12-10-19(11-13-40)29-38-25(17-39(29)2)20-8-9-24(32)22(15-20)30(33,34)35/h4-9,15-17,19H,3,10-14H2,1-2H3,(H2,36,37)
InChIKeyAAINCFULRJHVNU-UHFFFAOYSA-N
XLogP7.03
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanamine
CID 150319524
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-pyridin-4-ylpyrimidin-4-amine
CID 89445387
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine
CID 89442709
3-cyclopropyl-4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 90169588
methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
CID 89445535
5-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[1-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 178128063
5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
CID 130255645
4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 89442719
6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-cyclobutylpyrimidin-4-amine
CID 164628705
5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 71516764
5-benzyl-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322388
6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
CID 130255714

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine?
The IUPAC name of 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine (CID 123371374) is 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine.
What is the SMILES notation for 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine?
The canonical SMILES for 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine is CCC1=CN=C(N)C(c2ccccc2F)=C(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)C1.
What is the InChIKey of 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine?
The InChIKey is AAINCFULRJHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N5/c1-3-18-14-26(27(28(36)37-16-18)21-6-4-5-7-23(21)31)40-12-10-19(11-13-40)29-38-25(17-39(29)2)20-8-9-24(32)22(15-20)30(33,34)35/h4-9,15-17,19H,3,10-14H2,1-2H3,(H2,36,37).
What are the key properties of 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine?
3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine has a molecular weight of 555.60 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-fluorophenyl)-5-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-4H-azepin-7-amine is sourced from PubChem (CID 123371374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).