(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine

C21H16F5N5O — CID 51038073

IUPAC(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc3c(C(F)(F)C(F)(F)F)noc3c2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F5N5O/c22-20(23,21(24,25)26)19-14-7-6-13(8-17(14)32-31-19)16-9-18(30-11-29-16)28-10-15(27)12-4-2-1-3-5-12/h1-9,11,15H,10,27H2,(H,28,29,30)/t15-/m0/s1
InChIKeyYXRWXSCSMQTILJ-HNNXBMFYSA-N
MW449.38 g/mol
LogP5.05
Rot. Bonds6

About (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine

(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (PubChem CID 51038073) has the molecular formula C21H16F5N5O and a molecular weight of 449.38 g/mol. Its IUPAC name is (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
PubChem CID51038073
Molecular FormulaC21H16F5N5O
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc3c(C(F)(F)C(F)(F)F)noc3c2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F5N5O/c22-20(23,21(24,25)26)19-14-7-6-13(8-17(14)32-31-19)16-9-18(30-11-29-16)28-10-15(27)12-4-2-1-3-5-12/h1-9,11,15H,10,27H2,(H,28,29,30)/t15-/m0/s1
InChIKeyYXRWXSCSMQTILJ-HNNXBMFYSA-N
XLogP5.05
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (CID 51038073) is (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc3c(C(F)(F)C(F)(F)F)noc3c2)ncn1)c1ccccc1.
What is the InChIKey of (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The InChIKey is YXRWXSCSMQTILJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16F5N5O/c22-20(23,21(24,25)26)19-14-7-6-13(8-17(14)32-31-19)16-9-18(30-11-29-16)28-10-15(27)12-4-2-1-3-5-12/h1-9,11,15H,10,27H2,(H,28,29,30)/t15-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine has a molecular weight of 449.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 51038073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).