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]-2-methyl-1,3-oxazole-5-carboxamide

C26H29F4N5O2 — CID 178010831

IUPACN-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESC=C(c1nc(CCCNC(=O)c2cnc(C)o2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C26H29F4N5O2/c1-15(26(28,29)30)24-18-7-4-8-21(34-22-9-11-35(3)14-20(22)27)19(18)12-17(33-24)6-5-10-31-25(36)23-13-32-16(2)37-23/h4,7-8,12-13,20,22,34H,1,5-6,9-11,14H2,2-3H3,(H,31,36)/t20-,22+/m0/s1
InChIKeySDNDEGDOBYJIGD-RBBKRZOGSA-N
MW519.54 g/mol
LogP4.92
Rot. Bonds8

About 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]-2-methyl-1,3-oxazole-5-carboxamide

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]-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 178010831) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 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]-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID178010831
Molecular FormulaC26H29F4N5O2
Molecular Weight519.54 g/mol
Exact Mass519.23
IUPAC NameN-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESC=C(c1nc(CCCNC(=O)c2cnc(C)o2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C26H29F4N5O2/c1-15(26(28,29)30)24-18-7-4-8-21(34-22-9-11-35(3)14-20(22)27)19(18)12-17(33-24)6-5-10-31-25(36)23-13-32-16(2)37-23/h4,7-8,12-13,20,22,34H,1,5-6,9-11,14H2,2-3H3,(H,31,36)/t20-,22+/m0/s1
InChIKeySDNDEGDOBYJIGD-RBBKRZOGSA-N
XLogP4.92
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-2-methyl-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

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CID 118741475
CID 177051268
CID 177051268
CID 86567532
CID 86567532
CID 90204746
CID 90204746
CID 90204748
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CID 123310776
CID 123310776
CID 167099259
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CID 177050530
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CID 177051394
CID 177051394

Frequently Asked Questions

What is the IUPAC name of 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]-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 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]-2-methyl-1,3-oxazole-5-carboxamide (CID 178010831) is 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]-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 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]-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 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]-2-methyl-1,3-oxazole-5-carboxamide is C=C(c1nc(CCCNC(=O)c2cnc(C)o2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of 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]-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is SDNDEGDOBYJIGD-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-15(26(28,29)30)24-18-7-4-8-21(34-22-9-11-35(3)14-20(22)27)19(18)12-17(33-24)6-5-10-31-25(36)23-13-32-16(2)37-23/h4,7-8,12-13,20,22,34H,1,5-6,9-11,14H2,2-3H3,(H,31,36)/t20-,22+/m0/s1.
What are the key properties of 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]-2-methyl-1,3-oxazole-5-carboxamide?
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]-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 519.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 178010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).