[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate

C25H35F3N2O5 — CID 91309542

IUPAC[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H35F3N2O5/c1-23(2,3)29-22(32)34-18-10-14-30(15-11-18)21(31)20(24(33)12-5-4-6-13-24)17-8-7-9-19(16-17)35-25(26,27)28/h7-9,16,18,20,33H,4-6,10-15H2,1-3H3,(H,29,32)
InChIKeyBXCURAAGUKDSPN-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.88
Rot. Bonds5

About [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 91309542) has the molecular formula C25H35F3N2O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID91309542
Molecular FormulaC25H35F3N2O5
Molecular Weight500.56 g/mol
Exact Mass500.25
IUPAC Name[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H35F3N2O5/c1-23(2,3)29-22(32)34-18-10-14-30(15-11-18)21(31)20(24(33)12-5-4-6-13-24)17-8-7-9-19(16-17)35-25(26,27)28/h7-9,16,18,20,33H,4-6,10-15H2,1-3H3,(H,29,32)
InChIKeyBXCURAAGUKDSPN-UHFFFAOYSA-N
XLogP4.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862
[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90709217
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90992380
2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 141128694
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368
[1-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90756258
tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 69095599
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate (CID 91309542) is [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is BXCURAAGUKDSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N2O5/c1-23(2,3)29-22(32)34-18-10-14-30(15-11-18)21(31)20(24(33)12-5-4-6-13-24)17-8-7-9-19(16-17)35-25(26,27)28/h7-9,16,18,20,33H,4-6,10-15H2,1-3H3,(H,29,32).
What are the key properties of [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 500.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91309542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).