N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

C24H23FN6O2 — CID 66555387

IUPACN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-3-22(32)31(20-12-13-21(16(2)14-20)30-15-26-28-29-30)23(17-8-10-18(25)11-9-17)24(33)27-19-6-4-5-7-19/h1,8-15,19,23H,4-7H2,2H3,(H,27,33)
InChIKeyNRRFSIJKFUMLKA-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (PubChem CID 66555387) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
PubChem CID66555387
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-3-22(32)31(20-12-13-21(16(2)14-20)30-15-26-28-29-30)23(17-8-10-18(25)11-9-17)24(33)27-19-6-4-5-7-19/h1,8-15,19,23H,4-7H2,2H3,(H,27,33)
InChIKeyNRRFSIJKFUMLKA-UHFFFAOYSA-N
XLogP2.88
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 1466114
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 66555734
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide
CID 98097710
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174485
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 1152872
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)prop-2-ynamide
CID 1466138
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98098022
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546045

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (CID 66555387) is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The InChIKey is NRRFSIJKFUMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-3-22(32)31(20-12-13-21(16(2)14-20)30-15-26-28-29-30)23(17-8-10-18(25)11-9-17)24(33)27-19-6-4-5-7-19/h1,8-15,19,23H,4-7H2,2H3,(H,27,33).
What are the key properties of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide has a molecular weight of 446.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 66555387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).