2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid

C19H27F3N4O4 — CID 90375029

IUPAC2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid
SMILESCCN(CC)CCCCN(Cc1cc(CNC(=O)C(=O)O)ccn1)C(=O)C(F)(F)F
InChIInChI=1S/C19H27F3N4O4/c1-3-25(4-2)9-5-6-10-26(18(30)19(20,21)22)13-15-11-14(7-8-23-15)12-24-16(27)17(28)29/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyLFVCCWPWMHYBJX-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.80
Rot. Bonds11

About 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid

2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid (PubChem CID 90375029) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid
PubChem CID90375029
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid
SMILESCCN(CC)CCCCN(Cc1cc(CNC(=O)C(=O)O)ccn1)C(=O)C(F)(F)F
InChIInChI=1S/C19H27F3N4O4/c1-3-25(4-2)9-5-6-10-26(18(30)19(20,21)22)13-15-11-14(7-8-23-15)12-24-16(27)17(28)29/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyLFVCCWPWMHYBJX-UHFFFAOYSA-N
XLogP1.80
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
2-[3-(2,2-Difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(4-methyl-pyridin-2-ylmethyl)-acetamide
CID 10895218
2-[bis(pyridin-2-ylmethyl)amino]-N-[(2-methylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 91800528
2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 91800532
2-hydroxy-N-(rel-(3R,4S)-4-isopropyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-pyrrolidinyl)acetamide hydrochloride
CID 72931677
H-4Pal-Val-Ile-Ala-OH
CID 162653587
CID 25199551
CID 25199551
2-(3,3-dimethyl-2-oxopiperazin-1-yl)-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]acetamide
CID 90261877
(E)-N-[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734302
[2-(Trifluoromethyl)pyridin-3-yl]methanamine acetate
CID 138040470
2-[Benzyl-[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]acetic acid
CID 2738390
{[(Pyridin-2-yl)methyl]carbamoyl}formic acid
CID 4769743

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid (CID 90375029) is 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid is CCN(CC)CCCCN(Cc1cc(CNC(=O)C(=O)O)ccn1)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid?
The InChIKey is LFVCCWPWMHYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O4/c1-3-25(4-2)9-5-6-10-26(18(30)19(20,21)22)13-15-11-14(7-8-23-15)12-24-16(27)17(28)29/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid?
2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 90375029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).