[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate

C16H17ClF4N2O4 — CID 156689163

IUPAC[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
SMILESNC1CCC(N(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H17ClF4N2O4/c17-12-6-5-11(7-13(12)18)26-8-14(24)23(27-15(25)16(19,20)21)10-3-1-9(22)2-4-10/h5-7,9-10H,1-4,8,22H2
InChIKeyBBYBPDMUUUBVRV-UHFFFAOYSA-N
MW412.77 g/mol
LogP2.98
Rot. Bonds4

About [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate

[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 156689163) has the molecular formula C16H17ClF4N2O4 and a molecular weight of 412.77 g/mol. Its IUPAC name is [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
PubChem CID156689163
Molecular FormulaC16H17ClF4N2O4
Molecular Weight412.77 g/mol
Exact Mass412.08
IUPAC Name[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
SMILESNC1CCC(N(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H17ClF4N2O4/c17-12-6-5-11(7-13(12)18)26-8-14(24)23(27-15(25)16(19,20)21)10-3-1-9(22)2-4-10/h5-7,9-10H,1-4,8,22H2
InChIKeyBBYBPDMUUUBVRV-UHFFFAOYSA-N
XLogP2.98
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]-methylamino]cyclohexyl]carbamic acid
CID 155254242
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 146457964
[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
CID 138688696
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
1-chloro-4-(2-cyclopropylethoxy)-2-fluorobenzene
CID 82727266
[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl carbamate
CID 175222959
[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
CID 153325860
2-(3-chloro-4-fluorophenoxy)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]acetamide
CID 55555870
4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
CID 158722904

Frequently Asked Questions

What is the IUPAC name of [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate (CID 156689163) is [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate is NC1CCC(N(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is BBYBPDMUUUBVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N2O4/c17-12-6-5-11(7-13(12)18)26-8-14(24)23(27-15(25)16(19,20)21)10-3-1-9(22)2-4-10/h5-7,9-10H,1-4,8,22H2.
What are the key properties of [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 412.77 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156689163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).