N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C30H32F3N5O2S — CID 5023279

IUPACN-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide
SMILESO=C(CCCCSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H32F3N5O2S/c31-30(32,33)23-10-6-11-25(20-23)38-28(26-12-7-18-40-26)35-36-29(38)41-19-5-4-13-27(39)34-24-14-16-37(17-15-24)21-22-8-2-1-3-9-22/h1-3,6-12,18,20,24H,4-5,13-17,19,21H2,(H,34,39)
InChIKeyYIOZPIQKMOHQLD-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.59
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 5023279) has the molecular formula C30H32F3N5O2S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide
PubChem CID5023279
Molecular FormulaC30H32F3N5O2S
Molecular Weight583.68 g/mol
Exact Mass583.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide
SMILESO=C(CCCCSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H32F3N5O2S/c31-30(32,33)23-10-6-11-25(20-23)38-28(26-12-7-18-40-26)35-36-29(38)41-19-5-4-13-27(39)34-24-14-16-37(17-15-24)21-22-8-2-1-3-9-22/h1-3,6-12,18,20,24H,4-5,13-17,19,21H2,(H,34,39)
InChIKeyYIOZPIQKMOHQLD-UHFFFAOYSA-N
XLogP6.59
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23971285
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734521
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide
CID 42741962
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42731617
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734450
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6045023

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 5023279) is N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide is O=C(CCCCSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
The InChIKey is YIOZPIQKMOHQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2S/c31-30(32,33)23-10-6-11-25(20-23)38-28(26-12-7-18-40-26)35-36-29(38)41-19-5-4-13-27(39)34-24-14-16-37(17-15-24)21-22-8-2-1-3-9-22/h1-3,6-12,18,20,24H,4-5,13-17,19,21H2,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide?
N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 583.68 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 5023279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).