N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide

C24H30FN3O3 — CID 146094037

IUPACN-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCC(NC(=O)[C@@H](O)[C@@H](C)NC1CCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FN3O3/c1-15(27-24(31)22(29)16(2)26-20-5-3-4-6-20)17-9-13-21(14-10-17)28-23(30)18-7-11-19(25)12-8-18/h7-16,20,22,26,29H,3-6H2,1-2H3,(H,27,31)(H,28,30)/t15?,16-,22+/m1/s1
InChIKeyUKWZHJJDUDJZBQ-FRVXLURUSA-N
MW427.52 g/mol
LogP3.54
Rot. Bonds8

About N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide

N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide (PubChem CID 146094037) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide
PubChem CID146094037
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCC(NC(=O)[C@@H](O)[C@@H](C)NC1CCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FN3O3/c1-15(27-24(31)22(29)16(2)26-20-5-3-4-6-20)17-9-13-21(14-10-17)28-23(30)18-7-11-19(25)12-8-18/h7-16,20,22,26,29H,3-6H2,1-2H3,(H,27,31)(H,28,30)/t15?,16-,22+/m1/s1
InChIKeyUKWZHJJDUDJZBQ-FRVXLURUSA-N
XLogP3.54
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]oxirane-2-carboxamide
CID 154796734
N-[4-[1-[[2-(cyclopropylmethylamino)acetyl]amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 119744056
2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182088
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60537972
N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 119300704
1-N-cyclopropyl-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043370
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
4-(carbamoylamino)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 2454749
N-[1-(4-fluorophenyl)ethyl]-4-(prop-2-enoylamino)benzamide
CID 175156198
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide (CID 146094037) is N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide is CC(NC(=O)[C@@H](O)[C@@H](C)NC1CCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The InChIKey is UKWZHJJDUDJZBQ-FRVXLURUSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-15(27-24(31)22(29)16(2)26-20-5-3-4-6-20)17-9-13-21(14-10-17)28-23(30)18-7-11-19(25)12-8-18/h7-16,20,22,26,29H,3-6H2,1-2H3,(H,27,31)(H,28,30)/t15?,16-,22+/m1/s1.
What are the key properties of N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide?
N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide has a molecular weight of 427.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[(2S,3R)-3-(cyclopentylamino)-2-hydroxybutanoyl]amino]ethyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 146094037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).