4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide

C25H28FN3O2 — CID 46453834

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C25H28FN3O2/c26-21-14-12-19(13-15-21)24-28-23(31-29-24)11-7-10-22(30)27-18-25(16-5-2-6-17-25)20-8-3-1-4-9-20/h1,3-4,8-9,12-15H,2,5-7,10-11,16-18H2,(H,27,30)
InChIKeyDHVRCQIIGZHRGL-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.22
Rot. Bonds8

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide (PubChem CID 46453834) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
PubChem CID46453834
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C25H28FN3O2/c26-21-14-12-19(13-15-21)24-28-23(31-29-24)11-7-10-22(30)27-18-25(16-5-2-6-17-25)20-8-3-1-4-9-20/h1,3-4,8-9,12-15H,2,5-7,10-11,16-18H2,(H,27,30)
InChIKeyDHVRCQIIGZHRGL-UHFFFAOYSA-N
XLogP5.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55745710
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 36803725
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 86931751
N-[[1-(3-fluorophenyl)cyclopentyl]methyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46968502
N-[(1-phenylcyclobutyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18139474
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxycyclohexyl)butanamide
CID 110890082
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 46454749
4-(2-fluorophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 110632193
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylbutanamide
CID 38886258

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide (CID 46453834) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCC1(c2ccccc2)CCCCC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide?
The InChIKey is DHVRCQIIGZHRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-21-14-12-19(13-15-21)24-28-23(31-29-24)11-7-10-22(30)27-18-25(16-5-2-6-17-25)20-8-3-1-4-9-20/h1,3-4,8-9,12-15H,2,5-7,10-11,16-18H2,(H,27,30).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide has a molecular weight of 421.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide is sourced from PubChem (CID 46453834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).