[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H18F2N6O2 — CID 118891975

IUPAC[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C21H18F2N6O2/c22-21(23)9-12-28(18(21)13-24-20-27-15-6-2-4-8-17(15)31-20)19(30)14-5-1-3-7-16(14)29-25-10-11-26-29/h1-8,10-11,18H,9,12-13H2,(H,24,27)/t18-/m1/s1
InChIKeyFXHQRXGZQJNRAE-GOSISDBHSA-N
MW424.41 g/mol
LogP3.37
Rot. Bonds5

About [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118891975) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118891975
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C21H18F2N6O2/c22-21(23)9-12-28(18(21)13-24-20-27-15-6-2-4-8-17(15)31-20)19(30)14-5-1-3-7-16(14)29-25-10-11-26-29/h1-8,10-11,18H,9,12-13H2,(H,24,27)/t18-/m1/s1
InChIKeyFXHQRXGZQJNRAE-GOSISDBHSA-N
XLogP3.37
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118891975) is [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1nc2ccccc2o1.
What is the InChIKey of [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FXHQRXGZQJNRAE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-21(23)9-12-28(18(21)13-24-20-27-15-6-2-4-8-17(15)31-20)19(30)14-5-1-3-7-16(14)29-25-10-11-26-29/h1-8,10-11,18H,9,12-13H2,(H,24,27)/t18-/m1/s1.
What are the key properties of [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 424.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,3-difluoropyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118891975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).