[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

C24H24FN3O4 — CID 59544642

IUPAC[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cncc(F)c1
InChIInChI=1S/C24H24FN3O4/c1-3-22(18-12-19(25)14-26-13-18)32-24(31)27-15(2)16-8-10-17(11-9-16)23(30)28-20-6-4-5-7-21(20)29/h4-15,22,29H,3H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1
InChIKeyMXKRFMMVXPVDJM-NYHFZMIOSA-N
MW437.47 g/mol
LogP5.12
Rot. Bonds7

About [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544642) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544642
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cncc(F)c1
InChIInChI=1S/C24H24FN3O4/c1-3-22(18-12-19(25)14-26-13-18)32-24(31)27-15(2)16-8-10-17(11-9-16)23(30)28-20-6-4-5-7-21(20)29/h4-15,22,29H,3H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1
InChIKeyMXKRFMMVXPVDJM-NYHFZMIOSA-N
XLogP5.12
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544642) is [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cncc(F)c1.
What is the InChIKey of [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is MXKRFMMVXPVDJM-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-3-22(18-12-19(25)14-26-13-18)32-24(31)27-15(2)16-8-10-17(11-9-16)23(30)28-20-6-4-5-7-21(20)29/h4-15,22,29H,3H2,1-2H3,(H,27,31)(H,28,30)/t15-,22-/m0/s1.
What are the key properties of [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 437.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).