N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide

C22H22ClFN2O4 — CID 151269373

IUPACN-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](C)O)on1
InChIInChI=1S/C22H22ClFN2O4/c1-13(27)9-17(25-22(28)20-12-21(29-2)26-30-20)10-14-3-5-15(6-4-14)18-11-16(23)7-8-19(18)24/h3-8,11-13,17,27H,9-10H2,1-2H3,(H,25,28)/t13-,17+/m1/s1
InChIKeyNWAHTMDZGDRHCN-DYVFJYSZSA-N
MW432.88 g/mol
LogP4.25
Rot. Bonds8

About N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide

N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide (PubChem CID 151269373) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
PubChem CID151269373
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC NameN-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](C)O)on1
InChIInChI=1S/C22H22ClFN2O4/c1-13(27)9-17(25-22(28)20-12-21(29-2)26-30-20)10-14-3-5-15(6-4-14)18-11-16(23)7-8-19(18)24/h3-8,11-13,17,27H,9-10H2,1-2H3,(H,25,28)/t13-,17+/m1/s1
InChIKeyNWAHTMDZGDRHCN-DYVFJYSZSA-N
XLogP4.25
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide (CID 151269373) is N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide is COc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](C)O)on1.
What is the InChIKey of N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide?
The InChIKey is NWAHTMDZGDRHCN-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-13(27)9-17(25-22(28)20-12-21(29-2)26-30-20)10-14-3-5-15(6-4-14)18-11-16(23)7-8-19(18)24/h3-8,11-13,17,27H,9-10H2,1-2H3,(H,25,28)/t13-,17+/m1/s1.
What are the key properties of N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide?
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 151269373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).