5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline

C25H30ClF4N3O2 — CID 143225603

IUPAC5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NC1CCC(N2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30ClF4N3O2/c1-34-23-9-2-17(26)14-21(23)31-19-4-6-20(7-5-19)32-10-12-33(13-11-32)22-8-3-18(27)15-24(22)35-16-25(28,29)30/h2-3,8-9,14-15,19-20,31H,4-7,10-13,16H2,1H3
InChIKeyCWHOEZFHUUUZKM-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.97
Rot. Bonds7

About 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline

5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline (PubChem CID 143225603) has the molecular formula C25H30ClF4N3O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline
PubChem CID143225603
Molecular FormulaC25H30ClF4N3O2
Molecular Weight515.98 g/mol
Exact Mass515.20
IUPAC Name5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NC1CCC(N2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30ClF4N3O2/c1-34-23-9-2-17(26)14-21(23)31-19-4-6-20(7-5-19)32-10-12-33(13-11-32)22-8-3-18(27)15-24(22)35-16-25(28,29)30/h2-3,8-9,14-15,19-20,31H,4-7,10-13,16H2,1H3
InChIKeyCWHOEZFHUUUZKM-UHFFFAOYSA-N
XLogP5.97
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]carbamate
CID 58683834
N-cyclohexyl-5-fluoro-2-methoxyaniline
CID 82539597
N-(5-chloro-2-methoxyphenyl)-1-propylazepan-4-amine
CID 65072787
5-chloro-N-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 154968259
1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea
CID 143389111
N-ethyl-1-(4-fluoro-2-methoxyphenyl)piperidin-4-amine
CID 54967542
2-(4-fluoro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929014
3-(5-chloro-2-methoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 84586099
5-chloro-2-methoxy-N-(3-methoxycyclobutyl)aniline
CID 104870518
butan-1-amine;1-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine;methane
CID 143225633
1-(5-chloro-2-methoxyphenyl)-3-methylurea;1-cyclohexyl-4-(2-propan-2-yloxyphenyl)piperazine
CID 143389069
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 1332232

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline?
The IUPAC name of 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline (CID 143225603) is 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline.
What is the SMILES notation for 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline?
The canonical SMILES for 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline is COc1ccc(Cl)cc1NC1CCC(N2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)CC1.
What is the InChIKey of 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline?
The InChIKey is CWHOEZFHUUUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF4N3O2/c1-34-23-9-2-17(26)14-21(23)31-19-4-6-20(7-5-19)32-10-12-33(13-11-32)22-8-3-18(27)15-24(22)35-16-25(28,29)30/h2-3,8-9,14-15,19-20,31H,4-7,10-13,16H2,1H3.
What are the key properties of 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline?
5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline has a molecular weight of 515.98 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]-2-methoxyaniline is sourced from PubChem (CID 143225603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).