[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate

C26H36F4N4O6 — CID 11801282

IUPAC[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESCCCCC(NC(=O)c1ccc(C(N)=[NH2+])cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H35FN4O4.C2HF3O2/c1-4-5-6-19(28-22(32)17-8-7-16(21(26)27)14-18(17)25)24(2,3)23(33)29-11-9-15(10-12-29)13-20(30)31;3-2(4,5)1(6)7/h7-8,14-15,19H,4-6,9-13H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31);(H,6,7)
InChIKeyAKCLWJANFCAGIM-UHFFFAOYSA-N
MW576.59 g/mol
LogP0.62
Rot. Bonds10

About [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 11801282) has the molecular formula C26H36F4N4O6 and a molecular weight of 576.59 g/mol. Its IUPAC name is [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate
PubChem CID11801282
Molecular FormulaC26H36F4N4O6
Molecular Weight576.59 g/mol
Exact Mass576.26
IUPAC Name[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESCCCCC(NC(=O)c1ccc(C(N)=[NH2+])cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H35FN4O4.C2HF3O2/c1-4-5-6-19(28-22(32)17-8-7-16(21(26)27)14-18(17)25)24(2,3)23(33)29-11-9-15(10-12-29)13-20(30)31;3-2(4,5)1(6)7/h7-8,14-15,19H,4-6,9-13H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31);(H,6,7)
InChIKeyAKCLWJANFCAGIM-UHFFFAOYSA-N
XLogP0.62
TPSA178.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate
CID 10794091
2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid
CID 10794092
[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 10817314
2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
CID 10745059
2-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]acetic acid
CID 107145977
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 10580443
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
2,3,4-trifluoro-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzamide
CID 108932810
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N-(1-aminohexan-2-yl)-2,4-difluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 11801282) is [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate is CCCCC(NC(=O)c1ccc(C(N)=[NH2+])cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The InChIKey is AKCLWJANFCAGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O4.C2HF3O2/c1-4-5-6-19(28-22(32)17-8-7-16(21(26)27)14-18(17)25)24(2,3)23(33)29-11-9-15(10-12-29)13-20(30)31;3-2(4,5)1(6)7/h7-8,14-15,19H,4-6,9-13H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31);(H,6,7).
What are the key properties of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate?
[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 576.59 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11801282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).