4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid

C20H25F3N2O5 — CID 174506052

IUPAC4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)[C@@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C20H25F3N2O5/c21-20(22,23)30-15-6-4-5-14(13-15)16(19(29)7-2-1-3-8-19)17(26)24-9-11-25(12-10-24)18(27)28/h4-6,13,16,29H,1-3,7-12H2,(H,27,28)/t16-/m1/s1
InChIKeyZQDWKMBGBWCDQX-MRXNPFEDSA-N
MW430.42 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid

4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid (PubChem CID 174506052) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
PubChem CID174506052
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)[C@@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C20H25F3N2O5/c21-20(22,23)30-15-6-4-5-14(13-15)16(19(29)7-2-1-3-8-19)17(26)24-9-11-25(12-10-24)18(27)28/h4-6,13,16,29H,1-3,7-12H2,(H,27,28)/t16-/m1/s1
InChIKeyZQDWKMBGBWCDQX-MRXNPFEDSA-N
XLogP3.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368
4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
CID 162309702
2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 141128694
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
2-chloro-1-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105192
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
2-(1-hydroxycyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 68852749
[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid (CID 174506052) is 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)[C@@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid?
The InChIKey is ZQDWKMBGBWCDQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25F3N2O5/c21-20(22,23)30-15-6-4-5-14(13-15)16(19(29)7-2-1-3-8-19)17(26)24-9-11-25(12-10-24)18(27)28/h4-6,13,16,29H,1-3,7-12H2,(H,27,28)/t16-/m1/s1.
What are the key properties of 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid?
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 430.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174506052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).