N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide

C23H21FN2O4 — CID 1466125

IUPACN-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C23H21FN2O4/c1-2-21(27)26(16-11-12-19-20(13-16)30-14-29-19)22(17-9-5-6-10-18(17)24)23(28)25-15-7-3-4-8-15/h1,5-6,9-13,15,22H,3-4,7-8,14H2,(H,25,28)/t22-/m1/s1
InChIKeyMULUHYCTKIAUDD-JOCHJYFZSA-N
MW408.43 g/mol
LogP3.32
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide

N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide (PubChem CID 1466125) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
PubChem CID1466125
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C23H21FN2O4/c1-2-21(27)26(16-11-12-19-20(13-16)30-14-29-19)22(17-9-5-6-10-18(17)24)23(28)25-15-7-3-4-8-15/h1,5-6,9-13,15,22H,3-4,7-8,14H2,(H,25,28)/t22-/m1/s1
InChIKeyMULUHYCTKIAUDD-JOCHJYFZSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 1435776
(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
CID 40786071
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 98102475
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3202758
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
CID 45107430
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
N-cyclopentyl-2-(3,4-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-fluorophenyl)acetamide
CID 3202820
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895
N-cyclopentyl-2-(2-fluorophenyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202828
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 3215987
(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide (CID 1466125) is N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide is C#CC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide?
The InChIKey is MULUHYCTKIAUDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-2-21(27)26(16-11-12-19-20(13-16)30-14-29-19)22(17-9-5-6-10-18(17)24)23(28)25-15-7-3-4-8-15/h1,5-6,9-13,15,22H,3-4,7-8,14H2,(H,25,28)/t22-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide?
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide has a molecular weight of 408.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide is sourced from PubChem (CID 1466125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).