4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide

C17H21F4N5O — CID 157048025

IUPAC4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)NN)n3CC(F)(F)F)C(F)C1
InChIInChI=1S/C17H21F4N5O/c1-25-6-5-13(11(18)8-25)23-12-3-2-4-14-10(12)7-15(16(27)24-22)26(14)9-17(19,20)21/h2-4,7,11,13,23H,5-6,8-9,22H2,1H3,(H,24,27)
InChIKeyNPGFZVXBVHAYIM-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.26
Rot. Bonds4

About 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide

4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide (PubChem CID 157048025) has the molecular formula C17H21F4N5O and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide.

Molecular Properties

Compound Name4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
PubChem CID157048025
Molecular FormulaC17H21F4N5O
Molecular Weight387.38 g/mol
Exact Mass387.17
IUPAC Name4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)NN)n3CC(F)(F)F)C(F)C1
InChIInChI=1S/C17H21F4N5O/c1-25-6-5-13(11(18)8-25)23-12-3-2-4-14-10(12)7-15(16(27)24-22)26(14)9-17(19,20)21/h2-4,7,11,13,23H,5-6,8-9,22H2,1H3,(H,24,27)
InChIKeyNPGFZVXBVHAYIM-UHFFFAOYSA-N
XLogP2.26
TPSA75.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
CID 157047401
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294908
4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157047819
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate
CID 157047216
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 166562375
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294867
N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 157048298
3-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
CID 171531682

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?
The IUPAC name of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide (CID 157048025) is 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide.
What is the SMILES notation for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?
The canonical SMILES for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide is CN1CCC(Nc2cccc3c2cc(C(=O)NN)n3CC(F)(F)F)C(F)C1.
What is the InChIKey of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?
The InChIKey is NPGFZVXBVHAYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N5O/c1-25-6-5-13(11(18)8-25)23-12-3-2-4-14-10(12)7-15(16(27)24-22)26(14)9-17(19,20)21/h2-4,7,11,13,23H,5-6,8-9,22H2,1H3,(H,24,27).
What are the key properties of 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide has a molecular weight of 387.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide is sourced from PubChem (CID 157048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).