acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane

C59H74F12N6O9 — CID 158442957

IUPACacetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane
SMILESCC(=O)O.COC(OC)OC.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NC(C)(C)C2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C(C)(C)N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O2.C26H31F6N3O2.C4H10O3.C2H4O2/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)38-15-25(19-7-5-4-6-8-19)10-9-22(14-34-25)36-16-35-24(2,3)23(36)37;1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-5-4-6-8-18)10-9-21(14-34-24)35-22(36)23(2,3)33;1-5-4(6-2)7-3;1-2(3)4/h4-8,11-13,16-17,22,34H,9-10,14-15H2,1-3H3;4-8,11-13,16,21,34H,9-10,14-15,33H2,1-3H3,(H,35,36);4H,1-3H3;1H3,(H,3,4)/t17-,22+,25-;16-,21+,24-;;/m11../s1
InChIKeyAEQAXTSBQUQZJS-INGXEUHRSA-N
MW1239.25 g/mol
LogP11.70
Rot. Bonds16

About acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane

acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane (PubChem CID 158442957) has the molecular formula C59H74F12N6O9 and a molecular weight of 1239.25 g/mol. Its IUPAC name is acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane.

Molecular Properties

Compound Nameacetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane
PubChem CID158442957
Molecular FormulaC59H74F12N6O9
Molecular Weight1239.25 g/mol
Exact Mass1238.53
IUPAC Nameacetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane
SMILESCC(=O)O.COC(OC)OC.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NC(C)(C)C2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C(C)(C)N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O2.C26H31F6N3O2.C4H10O3.C2H4O2/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)38-15-25(19-7-5-4-6-8-19)10-9-22(14-34-25)36-16-35-24(2,3)23(36)37;1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-5-4-6-8-18)10-9-21(14-34-24)35-22(36)23(2,3)33;1-5-4(6-2)7-3;1-2(3)4/h4-8,11-13,16-17,22,34H,9-10,14-15H2,1-3H3;4-8,11-13,16,21,34H,9-10,14-15,33H2,1-3H3,(H,35,36);4H,1-3H3;1H3,(H,3,4)/t17-,22+,25-;16-,21+,24-;;/m11../s1
InChIKeyAEQAXTSBQUQZJS-INGXEUHRSA-N
XLogP11.70
TPSA195.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.25
LogP ≤ 511.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane with MolForge

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Related Compounds

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;tert-butyl N-[1-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 158476135
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 158681947
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
CID 135446060
N-[(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]acetamide
CID 58633867
N-[(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 88969535
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane?
The IUPAC name of acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane (CID 158442957) is acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane.
What is the SMILES notation for acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane?
The canonical SMILES for acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane is CC(=O)O.COC(OC)OC.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NC(C)(C)C2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C(C)(C)N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane?
The InChIKey is AEQAXTSBQUQZJS-INGXEUHRSA-N. The full InChI is InChI=1S/C27H29F6N3O2.C26H31F6N3O2.C4H10O3.C2H4O2/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)38-15-25(19-7-5-4-6-8-19)10-9-22(14-34-25)36-16-35-24(2,3)23(36)37;1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-5-4-6-8-18)10-9-21(14-34-24)35-22(36)23(2,3)33;1-5-4(6-2)7-3;1-2(3)4/h4-8,11-13,16-17,22,34H,9-10,14-15H2,1-3H3;4-8,11-13,16,21,34H,9-10,14-15,33H2,1-3H3,(H,35,36);4H,1-3H3;1H3,(H,3,4)/t17-,22+,25-;16-,21+,24-;;/m11../s1.
What are the key properties of acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane?
acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane has a molecular weight of 1239.25 g/mol, XLogP of 11.70, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2-methylpropanamide;3-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-5,5-dimethylimidazol-4-one;trimethoxymethane is sourced from PubChem (CID 158442957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).