N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide

C30H31FN4O3 — CID 177374100

IUPACN-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)c1
InChIInChI=1S/C30H31FN4O3/c1-20-24(8-4-10-27(20)31)19-35-15-5-6-21(18-35)16-28-33-29(34-38-28)22-11-13-25(14-12-22)32-30(36)23-7-3-9-26(17-23)37-2/h3-4,7-14,17,21H,5-6,15-16,18-19H2,1-2H3,(H,32,36)
InChIKeyQDFGTVQXYYWSQQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.90
Rot. Bonds8

About N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide

N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide (PubChem CID 177374100) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
PubChem CID177374100
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC NameN-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)c1
InChIInChI=1S/C30H31FN4O3/c1-20-24(8-4-10-27(20)31)19-35-15-5-6-21(18-35)16-28-33-29(34-38-28)22-11-13-25(14-12-22)32-30(36)23-7-3-9-26(17-23)37-2/h3-4,7-14,17,21H,5-6,15-16,18-19H2,1-2H3,(H,32,36)
InChIKeyQDFGTVQXYYWSQQ-UHFFFAOYSA-N
XLogP5.90
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide (CID 177374100) is N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)c1.
What is the InChIKey of N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The InChIKey is QDFGTVQXYYWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-20-24(8-4-10-27(20)31)19-35-15-5-6-21(18-35)16-28-33-29(34-38-28)22-11-13-25(14-12-22)32-30(36)23-7-3-9-26(17-23)37-2/h3-4,7-14,17,21H,5-6,15-16,18-19H2,1-2H3,(H,32,36).
What are the key properties of N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide has a molecular weight of 514.60 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 177374100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).