acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine

C28H32F9NO2 — CID 143215790

IUPACacetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESCC(=O)O.CC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F9N.C2H4O2/c1-16(2)6-13-23(20-15-19(25(30,31)32)11-12-21(20)26(33,34)35)36-14-4-3-5-22(36)17-7-9-18(10-8-17)24(27,28)29;1-2(3)4/h7-12,15-16,22-23H,3-6,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyXHUKQMQQIGIVRQ-UHFFFAOYSA-N
MW585.55 g/mol
LogP9.54
Rot. Bonds6

About acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine

acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 143215790) has the molecular formula C28H32F9NO2 and a molecular weight of 585.55 g/mol. Its IUPAC name is acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Nameacetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID143215790
Molecular FormulaC28H32F9NO2
Molecular Weight585.55 g/mol
Exact Mass585.23
IUPAC Nameacetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESCC(=O)O.CC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F9N.C2H4O2/c1-16(2)6-13-23(20-15-19(25(30,31)32)11-12-21(20)26(33,34)35)36-14-4-3-5-22(36)17-7-9-18(10-8-17)24(27,28)29;1-2(3)4/h7-12,15-16,22-23H,3-6,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyXHUKQMQQIGIVRQ-UHFFFAOYSA-N
XLogP9.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
2-[4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 68416025
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
N-[[2-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534702
1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534704

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine (CID 143215790) is acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine is CC(=O)O.CC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is XHUKQMQQIGIVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F9N.C2H4O2/c1-16(2)6-13-23(20-15-19(25(30,31)32)11-12-21(20)26(33,34)35)36-14-4-3-5-22(36)17-7-9-18(10-8-17)24(27,28)29;1-2(3)4/h7-12,15-16,22-23H,3-6,13-14H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 585.55 g/mol, XLogP of 9.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 143215790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).