4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane

C20H31F4N5O — CID 157047401

IUPAC4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
SMILESCCC.CN1CCC(Nc2cccc3c2cc(N)n3CC(F)(F)F)C(F)C1.NC=O
InChIInChI=1S/C16H20F4N4.C3H8.CH3NO/c1-23-6-5-13(11(17)8-23)22-12-3-2-4-14-10(12)7-15(21)24(14)9-16(18,19)20;1-3-2;2-1-3/h2-4,7,11,13,22H,5-6,8-9,21H2,1H3;3H2,1-2H3;1H,(H2,2,3)
InChIKeyJCVWWPDTHSFZFA-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.76
Rot. Bonds3

About 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane

4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane (PubChem CID 157047401) has the molecular formula C20H31F4N5O and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane.

Molecular Properties

Compound Name4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
PubChem CID157047401
Molecular FormulaC20H31F4N5O
Molecular Weight433.49 g/mol
Exact Mass433.25
IUPAC Name4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
SMILESCCC.CN1CCC(Nc2cccc3c2cc(N)n3CC(F)(F)F)C(F)C1.NC=O
InChIInChI=1S/C16H20F4N4.C3H8.CH3NO/c1-23-6-5-13(11(17)8-23)22-12-3-2-4-14-10(12)7-15(21)24(14)9-16(18,19)20;1-3-2;2-1-3/h2-4,7,11,13,22H,5-6,8-9,21H2,1H3;3H2,1-2H3;1H,(H2,2,3)
InChIKeyJCVWWPDTHSFZFA-UHFFFAOYSA-N
XLogP3.76
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294908
[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-[(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-[[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
5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide
CID 156712403
ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
CID 165372966
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
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
benzyl 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]-N-methylcarbamate
CID 166562355

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane?
The IUPAC name of 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane (CID 157047401) is 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane.
What is the SMILES notation for 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane?
The canonical SMILES for 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane is CCC.CN1CCC(Nc2cccc3c2cc(N)n3CC(F)(F)F)C(F)C1.NC=O.
What is the InChIKey of 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane?
The InChIKey is JCVWWPDTHSFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N4.C3H8.CH3NO/c1-23-6-5-13(11(17)8-23)22-12-3-2-4-14-10(12)7-15(21)24(14)9-16(18,19)20;1-3-2;2-1-3/h2-4,7,11,13,22H,5-6,8-9,21H2,1H3;3H2,1-2H3;1H,(H2,2,3).
What are the key properties of 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane?
4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane has a molecular weight of 433.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane is sourced from PubChem (CID 157047401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).