N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C25H31F3N4O4S — CID 67323927

IUPACN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O4S/c1-24(2,3)31-21(33)12-16-8-10-32(11-9-16)22-20(14-19(15-29-22)37(4,35)36)30-23(34)17-6-5-7-18(13-17)25(26,27)28/h5-7,13-16H,8-12H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyOFTAEMPIDICFJQ-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 67323927) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID67323927
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC NameN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O4S/c1-24(2,3)31-21(33)12-16-8-10-32(11-9-16)22-20(14-19(15-29-22)37(4,35)36)30-23(34)17-6-5-7-18(13-17)25(26,27)28/h5-7,13-16H,8-12H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyOFTAEMPIDICFJQ-UHFFFAOYSA-N
XLogP4.28
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 67323927) is N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OFTAEMPIDICFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-24(2,3)31-21(33)12-16-8-10-32(11-9-16)22-20(14-19(15-29-22)37(4,35)36)30-23(34)17-6-5-7-18(13-17)25(26,27)28/h5-7,13-16H,8-12H2,1-4H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 540.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67323927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).