trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide

C27H35F4N5O2 — CID 178010397

IUPACtrans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
SMILESC=C(C1NC(/C=C/CNC(=O)[C@H]2C[C@@H]2C(=O)NC)Cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21)C(F)(F)F
InChIInChI=1S/C27H35F4N5O2/c1-15(27(29,30)31)24-17-7-4-8-22(35-23-9-11-36(3)14-21(23)28)18(17)12-16(34-24)6-5-10-33-26(38)20-13-19(20)25(37)32-2/h4-8,16,19-21,23-24,34-35H,1,9-14H2,2-3H3,(H,32,37)(H,33,38)/b6-5+/t16?,19-,20-,21-,23+,24?/m0/s1
InChIKeyWKEBRHGNDQJOMG-AXDIVIAOSA-N
MW537.60 g/mol
LogP2.87
Rot. Bonds8

About trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide

trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide (PubChem CID 178010397) has the molecular formula C27H35F4N5O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
PubChem CID178010397
Molecular FormulaC27H35F4N5O2
Molecular Weight537.60 g/mol
Exact Mass537.27
IUPAC Nametrans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
SMILESC=C(C1NC(/C=C/CNC(=O)[C@H]2C[C@@H]2C(=O)NC)Cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21)C(F)(F)F
InChIInChI=1S/C27H35F4N5O2/c1-15(27(29,30)31)24-17-7-4-8-22(35-23-9-11-36(3)14-21(23)28)18(17)12-16(34-24)6-5-10-33-26(38)20-13-19(20)25(37)32-2/h4-8,16,19-21,23-24,34-35H,1,9-14H2,2-3H3,(H,32,37)(H,33,38)/b6-5+/t16?,19-,20-,21-,23+,24?/m0/s1
InChIKeyWKEBRHGNDQJOMG-AXDIVIAOSA-N
XLogP2.87
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide with MolForge

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Related Compounds

4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide
CID 178011492
cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
CID 178011574
cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide
CID 178010426
3-acetamido-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazolidine-4-carboxamide
CID 178011608
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011130
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
[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
CID 178010492
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-4-methyl-1,3-oxazol-2-amine
CID 178010978
N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
CID 178011545
5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178010372
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]-1-(1-fluoropropan-2-yl)pyrrole-3-carboxamide
CID 157047950

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide (CID 178010397) is trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide is C=C(C1NC(/C=C/CNC(=O)[C@H]2C[C@@H]2C(=O)NC)Cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21)C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?
The InChIKey is WKEBRHGNDQJOMG-AXDIVIAOSA-N. The full InChI is InChI=1S/C27H35F4N5O2/c1-15(27(29,30)31)24-17-7-4-8-22(35-23-9-11-36(3)14-21(23)28)18(17)12-16(34-24)6-5-10-33-26(38)20-13-19(20)25(37)32-2/h4-8,16,19-21,23-24,34-35H,1,9-14H2,2-3H3,(H,32,37)(H,33,38)/b6-5+/t16?,19-,20-,21-,23+,24?/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?
trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide has a molecular weight of 537.60 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 178010397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).