N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide

C23H29F3N4OS — CID 51361404

IUPACN-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
SMILESCSCCC(C(=O)Nc1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H29F3N4OS/c1-16-5-4-6-17(2)21(16)28-22(31)19(9-14-32-3)29-10-12-30(13-11-29)20-8-7-18(15-27-20)23(24,25)26/h4-8,15,19H,9-14H2,1-3H3,(H,28,31)
InChIKeyKXDBWLPWLZGRRX-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.60
Rot. Bonds7

About N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide

N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide (PubChem CID 51361404) has the molecular formula C23H29F3N4OS and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
PubChem CID51361404
Molecular FormulaC23H29F3N4OS
Molecular Weight466.57 g/mol
Exact Mass466.20
IUPAC NameN-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
SMILESCSCCC(C(=O)Nc1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H29F3N4OS/c1-16-5-4-6-17(2)21(16)28-22(31)19(9-14-32-3)29-10-12-30(13-11-29)20-8-7-18(15-27-20)23(24,25)26/h4-8,15,19H,9-14H2,1-3H3,(H,28,31)
InChIKeyKXDBWLPWLZGRRX-UHFFFAOYSA-N
XLogP4.60
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide (CID 51361404) is N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide is CSCCC(C(=O)Nc1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The InChIKey is KXDBWLPWLZGRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4OS/c1-16-5-4-6-17(2)21(16)28-22(31)19(9-14-32-3)29-10-12-30(13-11-29)20-8-7-18(15-27-20)23(24,25)26/h4-8,15,19H,9-14H2,1-3H3,(H,28,31).
What are the key properties of N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide has a molecular weight of 466.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-methylsulfanyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 51361404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).