N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide

C27H29FN2OS — CID 23108417

IUPACN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN2OS/c1-32-26-9-5-4-8-25(26)27(31)29-18-22-6-2-3-7-24(22)21-14-16-30(17-15-21)19-20-10-12-23(28)13-11-20/h2-13,21H,14-19H2,1H3,(H,29,31)
InChIKeyQDFZZFAJWHVGCI-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.86
Rot. Bonds7

About N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide

N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide (PubChem CID 23108417) has the molecular formula C27H29FN2OS and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide
PubChem CID23108417
Molecular FormulaC27H29FN2OS
Molecular Weight448.61 g/mol
Exact Mass448.20
IUPAC NameN-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN2OS/c1-32-26-9-5-4-8-25(26)27(31)29-18-22-6-2-3-7-24(22)21-14-16-30(17-15-21)19-20-10-12-23(28)13-11-20/h2-13,21H,14-19H2,1H3,(H,29,31)
InChIKeyQDFZZFAJWHVGCI-UHFFFAOYSA-N
XLogP5.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylbenzamide
CID 23108853
3-fluoro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylbenzamide
CID 23108849
5-fluoro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylbenzamide
CID 57430092
2-chloro-6-fluoro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108497
methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylcarbamate
CID 57430058
methyl N-cyclohexyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499793
N-(2-chlorophenyl)-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 23108836
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-methoxyphenyl)acetamide
CID 23108892
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 23108898
N-benzyl-2-methylsulfanylbenzamide
CID 966900
3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-1-(3-methoxyphenyl)urea
CID 23108642
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108491

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide (CID 23108417) is N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide?
The InChIKey is QDFZZFAJWHVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2OS/c1-32-26-9-5-4-8-25(26)27(31)29-18-22-6-2-3-7-24(22)21-14-16-30(17-15-21)19-20-10-12-23(28)13-11-20/h2-13,21H,14-19H2,1H3,(H,29,31).
What are the key properties of N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide?
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide has a molecular weight of 448.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 23108417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).