5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide

C26H31FN2O2S — CID 144849852

IUPAC5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC4CC4)cc3C3CC3)C2)cc1
InChIInChI=1S/C26H31FN2O2S/c1-17-4-6-18(7-5-17)15-29-12-2-3-20(16-29)31-25-14-24(27)23(13-22(25)19-8-9-19)26(30)28-32-21-10-11-21/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,28,30)
InChIKeyWLZSYNZLZLVUSV-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.60
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide

5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide (PubChem CID 144849852) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
PubChem CID144849852
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC4CC4)cc3C3CC3)C2)cc1
InChIInChI=1S/C26H31FN2O2S/c1-17-4-6-18(7-5-17)15-29-12-2-3-20(16-29)31-25-14-24(27)23(13-22(25)19-8-9-19)26(30)28-32-21-10-11-21/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,28,30)
InChIKeyWLZSYNZLZLVUSV-UHFFFAOYSA-N
XLogP5.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850616

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide (CID 144849852) is 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide is Cc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC4CC4)cc3C3CC3)C2)cc1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide?
The InChIKey is WLZSYNZLZLVUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c1-17-4-6-18(7-5-17)15-29-12-2-3-20(16-29)31-25-14-24(27)23(13-22(25)19-8-9-19)26(30)28-32-21-10-11-21/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,28,30).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide?
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide has a molecular weight of 454.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide is sourced from PubChem (CID 144849852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).