2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide

C25H28F3N5O2 — CID 151571022

IUPAC2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide
SMILESNCCC1CCN(C(=O)c2cc3ccc(C(N)=NO)cc3n2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)20-5-1-17(2-6-20)15-33-21-14-19(23(30)31-35)4-3-18(21)13-22(33)24(34)32-11-8-16(7-10-29)9-12-32/h1-6,13-14,16,35H,7-12,15,29H2,(H2,30,31)
InChIKeyQELHRTLBICKHOP-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide

2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide (PubChem CID 151571022) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide
PubChem CID151571022
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide
SMILESNCCC1CCN(C(=O)c2cc3ccc(C(N)=NO)cc3n2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)20-5-1-17(2-6-20)15-33-21-14-19(23(30)31-35)4-3-18(21)13-22(33)24(34)32-11-8-16(7-10-29)9-12-32/h1-6,13-14,16,35H,7-12,15,29H2,(H2,30,31)
InChIKeyQELHRTLBICKHOP-UHFFFAOYSA-N
XLogP4.00
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 151131483
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
[[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate
CID 150463260
[(E)-[amino-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1-[[4-(ethylcarbamoyl)phenyl]methyl]indol-6-yl]methylidene]amino] acetate
CID 146459847
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791225
[4-(2-aminoethyl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610353
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 167313753
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
1-[4-(2-aminoethyl)piperidin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 166241022
4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 153473347
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide?
The IUPAC name of 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide (CID 151571022) is 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide?
The canonical SMILES for 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide is NCCC1CCN(C(=O)c2cc3ccc(C(N)=NO)cc3n2Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide?
The InChIKey is QELHRTLBICKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)20-5-1-17(2-6-20)15-33-21-14-19(23(30)31-35)4-3-18(21)13-22(33)24(34)32-11-8-16(7-10-29)9-12-32/h1-6,13-14,16,35H,7-12,15,29H2,(H2,30,31).
What are the key properties of 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide?
2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide has a molecular weight of 487.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperidine-1-carbonyl]-N'-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboximidamide is sourced from PubChem (CID 151571022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).