2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid

C26H33F2N3O6 — CID 175097879

IUPAC2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid
SMILESCC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C26H33F2N3O6/c1-15(29)22-21(23(34)30-14-26(12-20(32)33)9-3-2-4-10-26)31-24(37-22)17-7-8-18(36-25(27)28)19(11-17)35-13-16-5-6-16/h7-8,11,15-16,25H,2-6,9-10,12-14,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyICESOJSTBOJBBF-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.91
Rot. Bonds12

About 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid

2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 175097879) has the molecular formula C26H33F2N3O6 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID175097879
Molecular FormulaC26H33F2N3O6
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid
SMILESCC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C26H33F2N3O6/c1-15(29)22-21(23(34)30-14-26(12-20(32)33)9-3-2-4-10-26)31-24(37-22)17-7-8-18(36-25(27)28)19(11-17)35-13-16-5-6-16/h7-8,11,15-16,25H,2-6,9-10,12-14,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyICESOJSTBOJBBF-UHFFFAOYSA-N
XLogP4.91
TPSA136.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid (CID 175097879) is 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is ICESOJSTBOJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-15(29)22-21(23(34)30-14-26(12-20(32)33)9-3-2-4-10-26)31-24(37-22)17-7-8-18(36-25(27)28)19(11-17)35-13-16-5-6-16/h7-8,11,15-16,25H,2-6,9-10,12-14,29H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 175097879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).