1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H36F3NO10 — CID 171670499

IUPAC1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCc1cc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H28F3NO3.C6H8O7/c1-3-30-16-18-14-17(4-9-21(18)29-2)15-27-12-10-22(28,11-13-27)19-5-7-20(8-6-19)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14,28H,3,10-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKVIKUMNMKYYFPB-UHFFFAOYSA-N
MW615.60 g/mol
LogP3.49
Rot. Bonds12

About 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670499) has the molecular formula C29H36F3NO10 and a molecular weight of 615.60 g/mol. Its IUPAC name is 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670499
Molecular FormulaC29H36F3NO10
Molecular Weight615.60 g/mol
Exact Mass615.23
IUPAC Name1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCc1cc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H28F3NO3.C6H8O7/c1-3-30-16-18-14-17(4-9-21(18)29-2)15-27-12-10-22(28,11-13-27)19-5-7-20(8-6-19)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14,28H,3,10-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKVIKUMNMKYYFPB-UHFFFAOYSA-N
XLogP3.49
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.60
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 77094509
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46955110
2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 118747345
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171671363
1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46965834
N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670474
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
4-(4-fluorophenyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 171667469
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670499) is 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOCc1cc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KVIKUMNMKYYFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3.C6H8O7/c1-3-30-16-18-14-17(4-9-21(18)29-2)15-27-12-10-22(28,11-13-27)19-5-7-20(8-6-19)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14,28H,3,10-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 615.60 g/mol, XLogP of 3.49, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).