[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone

C29H30F6N4O2 — CID 175287521

IUPAC[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
SMILESO=C(C1CCC(CNc2ccnc3cc(C(F)(F)F)ccc23)CC1)N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C29H30F6N4O2/c30-28(31,32)21-9-10-22-23(11-12-36-24(22)17-21)37-18-19-5-7-20(8-6-19)27(40)39-15-13-38(14-16-39)25-3-1-2-4-26(25)41-29(33,34)35/h1-4,9-12,17,19-20H,5-8,13-16,18H2,(H,36,37)
InChIKeyBBOCXIBWDFEEDK-UHFFFAOYSA-N
MW580.57 g/mol
LogP6.72
Rot. Bonds6

About [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone

[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone (PubChem CID 175287521) has the molecular formula C29H30F6N4O2 and a molecular weight of 580.57 g/mol. Its IUPAC name is [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
PubChem CID175287521
Molecular FormulaC29H30F6N4O2
Molecular Weight580.57 g/mol
Exact Mass580.23
IUPAC Name[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
SMILESO=C(C1CCC(CNc2ccnc3cc(C(F)(F)F)ccc23)CC1)N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C29H30F6N4O2/c30-28(31,32)21-9-10-22-23(11-12-36-24(22)17-21)37-18-19-5-7-20(8-6-19)27(40)39-15-13-38(14-16-39)25-3-1-2-4-26(25)41-29(33,34)35/h1-4,9-12,17,19-20H,5-8,13-16,18H2,(H,36,37)
InChIKeyBBOCXIBWDFEEDK-UHFFFAOYSA-N
XLogP6.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

morpholin-4-yl-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
CID 164580422
4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164580415
oxolan-2-yl-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 171996126
N-(4-phenoxyphenyl)-4-[7-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide
CID 11283270
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575
[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 171658444
N-(cyclopropylmethyl)-2-(trifluoromethoxy)aniline
CID 43560291
(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 133400999
[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 133400585
5-methyl-N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]thiophene-2-carboxamide
CID 133405243
trans-(1S,2S)-1-N,2-N-bis[7-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,2-diamine
CID 10625318

Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone?
The IUPAC name of [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone (CID 175287521) is [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone.
What is the SMILES notation for [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone?
The canonical SMILES for [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone is O=C(C1CCC(CNc2ccnc3cc(C(F)(F)F)ccc23)CC1)N1CCN(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone?
The InChIKey is BBOCXIBWDFEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O2/c30-28(31,32)21-9-10-22-23(11-12-36-24(22)17-21)37-18-19-5-7-20(8-6-19)27(40)39-15-13-38(14-16-39)25-3-1-2-4-26(25)41-29(33,34)35/h1-4,9-12,17,19-20H,5-8,13-16,18H2,(H,36,37).
What are the key properties of [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone?
[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone has a molecular weight of 580.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone is sourced from PubChem (CID 175287521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).