(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid

C18H27F3N4O2 — CID 151434816

IUPAC(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid
SMILESNCCCC[C@H](NN1CCNC(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)14-5-3-4-13(10-14)11-15-12-25(9-8-23-15)24-16(17(26)27)6-1-2-7-22/h3-5,10,15-16,23-24H,1-2,6-9,11-12,22H2,(H,26,27)/t15?,16-/m0/s1
InChIKeyPDGSNDFQQAEANE-LYKKTTPLSA-N
MW388.43 g/mol
LogP1.61
Rot. Bonds9

About (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid

(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid (PubChem CID 151434816) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid
PubChem CID151434816
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid
SMILESNCCCC[C@H](NN1CCNC(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)14-5-3-4-13(10-14)11-15-12-25(9-8-23-15)24-16(17(26)27)6-1-2-7-22/h3-5,10,15-16,23-24H,1-2,6-9,11-12,22H2,(H,26,27)/t15?,16-/m0/s1
InChIKeyPDGSNDFQQAEANE-LYKKTTPLSA-N
XLogP1.61
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 142706603
(2S)-6-amino-N,N-dimethyl-2-[3-(trifluoromethyl)anilino]hexanamide
CID 68650829
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
(2S)-5-amino-2-[3-(trifluoromethyl)anilino]pentanamide
CID 66859861
N-ethyl-4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxamide
CID 70382376
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid (CID 151434816) is (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid is NCCCC[C@H](NN1CCNC(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid?
The InChIKey is PDGSNDFQQAEANE-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c19-18(20,21)14-5-3-4-13(10-14)11-15-12-25(9-8-23-15)24-16(17(26)27)6-1-2-7-22/h3-5,10,15-16,23-24H,1-2,6-9,11-12,22H2,(H,26,27)/t15?,16-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid?
(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid has a molecular weight of 388.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid is sourced from PubChem (CID 151434816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).