N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide

C25H27F4N3O3S — CID 53311822

IUPACN-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESCN(C)CCC(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H27F4N3O3S/c1-32(2)13-12-17(20-15-35-24(31-20)16-6-8-18(26)9-7-16)14-30-22(33)5-3-4-19-10-11-21(36-19)23(34)25(27,28)29/h6-11,15,17H,3-5,12-14H2,1-2H3,(H,30,33)
InChIKeyWVUHPTWOUDXFLB-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.46
Rot. Bonds12

About N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide

N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (PubChem CID 53311822) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
PubChem CID53311822
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC NameN-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESCN(C)CCC(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H27F4N3O3S/c1-32(2)13-12-17(20-15-35-24(31-20)16-6-8-18(26)9-7-16)14-30-22(33)5-3-4-19-10-11-21(36-19)23(34)25(27,28)29/h6-11,15,17H,3-5,12-14H2,1-2H3,(H,30,33)
InChIKeyWVUHPTWOUDXFLB-UHFFFAOYSA-N
XLogP5.46
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The IUPAC name of N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (CID 53311822) is N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The canonical SMILES for N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is CN(C)CCC(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The InChIKey is WVUHPTWOUDXFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-32(2)13-12-17(20-15-35-24(31-20)16-6-8-18(26)9-7-16)14-30-22(33)5-3-4-19-10-11-21(36-19)23(34)25(27,28)29/h6-11,15,17H,3-5,12-14H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide has a molecular weight of 525.57 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is sourced from PubChem (CID 53311822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).