ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C25H31FN4O3S — CID 41048648

IUPACethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1
InChIInChI=1S/C25H31FN4O3S/c1-3-33-22(31)15(2)34-24-29-28-21(30(24)20-6-4-5-19(26)10-20)14-27-23(32)25-11-16-7-17(12-25)9-18(8-16)13-25/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3,(H,27,32)/t15-,16?,17?,18?,25?/m1/s1
InChIKeyPQARHZATTDLOCX-SIGOSDGXSA-N
MW486.61 g/mol
LogP4.28
Rot. Bonds8

About ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 41048648) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID41048648
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Nameethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1
InChIInChI=1S/C25H31FN4O3S/c1-3-33-22(31)15(2)34-24-29-28-21(30(24)20-6-4-5-19(26)10-20)14-27-23(32)25-11-16-7-17(12-25)9-18(8-16)13-25/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3,(H,27,32)/t15-,16?,17?,18?,25?/m1/s1
InChIKeyPQARHZATTDLOCX-SIGOSDGXSA-N
XLogP4.28
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 41048648) is ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1.
What is the InChIKey of ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is PQARHZATTDLOCX-SIGOSDGXSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-3-33-22(31)15(2)34-24-29-28-21(30(24)20-6-4-5-19(26)10-20)14-27-23(32)25-11-16-7-17(12-25)9-18(8-16)13-25/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3,(H,27,32)/t15-,16?,17?,18?,25?/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 486.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 41048648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).