[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid

C24H20ClF4N4O5- — CID 158075443

IUPAC[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3[NH-])no1.O=C(NC1(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C18H14ClFN3O2.C6H6F3NO3/c1-9-22-18(23-25-9)17-13(7-11(19)8-14(17)20)10-2-3-12-15(21)4-5-24-16(12)6-10;7-6(8,9)3(11)10-5(1-2-5)4(12)13/h2-3,6-8,15,21H,4-5H2,1H3;1-2H2,(H,10,11)(H,12,13)/q-1;
InChIKeyFMHSKXSYGGNSPF-UHFFFAOYSA-N
MW555.89 g/mol
LogP5.66
Rot. Bonds4

About [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid

[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 158075443) has the molecular formula C24H20ClF4N4O5- and a molecular weight of 555.89 g/mol. Its IUPAC name is [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
PubChem CID158075443
Molecular FormulaC24H20ClF4N4O5-
Molecular Weight555.89 g/mol
Exact Mass555.11
IUPAC Name[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3[NH-])no1.O=C(NC1(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C18H14ClFN3O2.C6H6F3NO3/c1-9-22-18(23-25-9)17-13(7-11(19)8-14(17)20)10-2-3-12-15(21)4-5-24-16(12)6-10;7-6(8,9)3(11)10-5(1-2-5)4(12)13/h2-3,6-8,15,21H,4-5H2,1H3;1-2H2,(H,10,11)(H,12,13)/q-1;
InChIKeyFMHSKXSYGGNSPF-UHFFFAOYSA-N
XLogP5.66
TPSA138.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid (CID 158075443) is [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid is Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3[NH-])no1.O=C(NC1(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is FMHSKXSYGGNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN3O2.C6H6F3NO3/c1-9-22-18(23-25-9)17-13(7-11(19)8-14(17)20)10-2-3-12-15(21)4-5-24-16(12)6-10;7-6(8,9)3(11)10-5(1-2-5)4(12)13/h2-3,6-8,15,21H,4-5H2,1H3;1-2H2,(H,10,11)(H,12,13)/q-1;.
What are the key properties of [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 555.89 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158075443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).