N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine

C19H21F4N3 — CID 175294908

IUPACN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C19H21F4N3/c1-3-5-13-10-14-16(24-17-8-9-25(2)11-15(17)20)6-4-7-18(14)26(13)12-19(21,22)23/h4,6-7,10,15,17,24H,8-9,11-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyWXSBIFFSAJBBOQ-DOTOQJQBSA-N
MW367.39 g/mol
LogP4.03
Rot. Bonds3

About N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 175294908) has the molecular formula C19H21F4N3 and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID175294908
Molecular FormulaC19H21F4N3
Molecular Weight367.39 g/mol
Exact Mass367.17
IUPAC NameN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C19H21F4N3/c1-3-5-13-10-14-16(24-17-8-9-25(2)11-15(17)20)6-4-7-18(14)26(13)12-19(21,22)23/h4,6-7,10,15,17,24H,8-9,11-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyWXSBIFFSAJBBOQ-DOTOQJQBSA-N
XLogP4.03
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_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
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
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide
CID 169283917
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 162526203
2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 170237372
ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 177247570
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
CID 157047401
N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane
CID 167626129
4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
CID 170246121
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 N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 175294908) is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine is CC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is WXSBIFFSAJBBOQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H21F4N3/c1-3-5-13-10-14-16(24-17-8-9-25(2)11-15(17)20)6-4-7-18(14)26(13)12-19(21,22)23/h4,6-7,10,15,17,24H,8-9,11-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 367.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 175294908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).