4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

C20H26F3N3O4 — CID 170432498

IUPAC4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)C(C(F)(F)F)C1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)17-13-26(18(27)28)11-10-25(17)12-15-6-8-24(9-7-15)19(29)30-14-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,27,28)
InChIKeyINFMOHFSOFKWQE-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.26
Rot. Bonds4

About 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 170432498) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID170432498
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Name4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)C(C(F)(F)F)C1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)17-13-26(18(27)28)11-10-25(17)12-15-6-8-24(9-7-15)19(29)30-14-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,27,28)
InChIKeyINFMOHFSOFKWQE-UHFFFAOYSA-N
XLogP3.26
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate
CID 118883524
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 170432498) is 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)C(C(F)(F)F)C1.
What is the InChIKey of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is INFMOHFSOFKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c21-20(22,23)17-13-26(18(27)28)11-10-25(17)12-15-6-8-24(9-7-15)19(29)30-14-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,27,28).
What are the key properties of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170432498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).