N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C24H25F2N3O2 — CID 46107639

IUPACN-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H25F2N3O2/c25-16-9-10-18(19(26)14-16)15-8-11-22-20(13-15)28-23(31-22)21-7-4-12-29(21)24(30)27-17-5-2-1-3-6-17/h8-11,13-14,17,21H,1-7,12H2,(H,27,30)
InChIKeyJNZMDCVRDGTECN-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.95
Rot. Bonds3

About N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 46107639) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID46107639
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC NameN-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H25F2N3O2/c25-16-9-10-18(19(26)14-16)15-8-11-22-20(13-15)28-23(31-22)21-7-4-12-29(21)24(30)27-17-5-2-1-3-6-17/h8-11,13-14,17,21H,1-7,12H2,(H,27,30)
InChIKeyJNZMDCVRDGTECN-UHFFFAOYSA-N
XLogP5.95
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 46107639) is N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is O=C(NC1CCCCC1)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is JNZMDCVRDGTECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c25-16-9-10-18(19(26)14-16)15-8-11-22-20(13-15)28-23(31-22)21-7-4-12-29(21)24(30)27-17-5-2-1-3-6-17/h8-11,13-14,17,21H,1-7,12H2,(H,27,30).
What are the key properties of N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).