(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide

C17H25FN2O4 — CID 10315202

IUPAC(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide
SMILESCC(O)(CC[C@H](C[C@@H](O)CCc1cccc(F)c1)C(N)=O)C(N)=O
InChIInChI=1S/C17H25FN2O4/c1-17(24,16(20)23)8-7-12(15(19)22)10-14(21)6-5-11-3-2-4-13(18)9-11/h2-4,9,12,14,21,24H,5-8,10H2,1H3,(H2,19,22)(H2,20,23)/t12-,14+,17?/m1/s1
InChIKeyYVCDYMCPCUVNBS-KMMYHCRNSA-N
MW340.40 g/mol
LogP0.63
Rot. Bonds10

About (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide

(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide (PubChem CID 10315202) has the molecular formula C17H25FN2O4 and a molecular weight of 340.40 g/mol. Its IUPAC name is (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide.

Molecular Properties

Compound Name(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide
PubChem CID10315202
Molecular FormulaC17H25FN2O4
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Name(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide
SMILESCC(O)(CC[C@H](C[C@@H](O)CCc1cccc(F)c1)C(N)=O)C(N)=O
InChIInChI=1S/C17H25FN2O4/c1-17(24,16(20)23)8-7-12(15(19)22)10-14(21)6-5-11-3-2-4-13(18)9-11/h2-4,9,12,14,21,24H,5-8,10H2,1H3,(H2,19,22)(H2,20,23)/t12-,14+,17?/m1/s1
InChIKeyYVCDYMCPCUVNBS-KMMYHCRNSA-N
XLogP0.63
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide?
The IUPAC name of (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide (CID 10315202) is (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide.
What is the SMILES notation for (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide?
The canonical SMILES for (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide is CC(O)(CC[C@H](C[C@@H](O)CCc1cccc(F)c1)C(N)=O)C(N)=O.
What is the InChIKey of (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide?
The InChIKey is YVCDYMCPCUVNBS-KMMYHCRNSA-N. The full InChI is InChI=1S/C17H25FN2O4/c1-17(24,16(20)23)8-7-12(15(19)22)10-14(21)6-5-11-3-2-4-13(18)9-11/h2-4,9,12,14,21,24H,5-8,10H2,1H3,(H2,19,22)(H2,20,23)/t12-,14+,17?/m1/s1.
What are the key properties of (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide?
(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide has a molecular weight of 340.40 g/mol, XLogP of 0.63, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide is sourced from PubChem (CID 10315202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).