azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride

C90H100ClF21N10 — CID 173219300

IUPACazane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride
SMILESCc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.N
InChIInChI=1S/3C30H32F7N3.ClH.H3N/c3*1-19-13-24(31)5-6-25(19)26-17-27(40-11-9-39(4)10-12-40)38-18-20(26)7-8-28(2,3)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;;/h3*5-6,13-18H,7-12H2,1-4H3;1H;1H3
InChIKeyZSTWDTCDJKDHDV-UHFFFAOYSA-N
MW1756.27 g/mol
LogP24.27
Rot. Bonds18

About azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride

azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride (PubChem CID 173219300) has the molecular formula C90H100ClF21N10 and a molecular weight of 1756.27 g/mol. Its IUPAC name is azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride.

Molecular Properties

Compound Nameazane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride
PubChem CID173219300
Molecular FormulaC90H100ClF21N10
Molecular Weight1756.27 g/mol
Exact Mass1754.75
IUPAC Nameazane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride
SMILESCc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.N
InChIInChI=1S/3C30H32F7N3.ClH.H3N/c3*1-19-13-24(31)5-6-25(19)26-17-27(40-11-9-39(4)10-12-40)38-18-20(26)7-8-28(2,3)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;;/h3*5-6,13-18H,7-12H2,1-4H3;1H;1H3
InChIKeyZSTWDTCDJKDHDV-UHFFFAOYSA-N
XLogP24.27
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001756.27
LogP ≤ 524.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 10210397
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride
CID 139839682
2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 122512772
(2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 122512792
ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
CID 122512776
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane
CID 142926975
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 87927705
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one
CID 123248332

Frequently Asked Questions

What is the IUPAC name of azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride?
The IUPAC name of azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride (CID 173219300) is azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride.
What is the SMILES notation for azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride?
The canonical SMILES for azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride is Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1cc(N2CCN(C)CC2)ncc1CCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.N.
What is the InChIKey of azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride?
The InChIKey is ZSTWDTCDJKDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H32F7N3.ClH.H3N/c3*1-19-13-24(31)5-6-25(19)26-17-27(40-11-9-39(4)10-12-40)38-18-20(26)7-8-28(2,3)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;;/h3*5-6,13-18H,7-12H2,1-4H3;1H;1H3.
What are the key properties of azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride?
azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride has a molecular weight of 1756.27 g/mol, XLogP of 24.27, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride is sourced from PubChem (CID 173219300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).