N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide

C22H31F3N4O4S — CID 162604720

IUPACN-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](CC2O)C3(C)C)CC1
InChIInChI=1S/C22H31F3N4O4S/c1-14(30)27-17-10-16(22(23,24)25)12-26-19(17)28-6-8-29(9-7-28)34(32,33)13-21-5-4-15(11-18(21)31)20(21,2)3/h10,12,15,18,31H,4-9,11,13H2,1-3H3,(H,27,30)/t15-,18?,21-/m1/s1
InChIKeyVPUODZJXWVCHNN-CPXCFEESSA-N
MW504.58 g/mol
LogP2.70
Rot. Bonds5

About N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide

N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 162604720) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID162604720
Molecular FormulaC22H31F3N4O4S
Molecular Weight504.58 g/mol
Exact Mass504.20
IUPAC NameN-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](CC2O)C3(C)C)CC1
InChIInChI=1S/C22H31F3N4O4S/c1-14(30)27-17-10-16(22(23,24)25)12-26-19(17)28-6-8-29(9-7-28)34(32,33)13-21-5-4-15(11-18(21)31)20(21,2)3/h10,12,15,18,31H,4-9,11,13H2,1-3H3,(H,27,30)/t15-,18?,21-/m1/s1
InChIKeyVPUODZJXWVCHNN-CPXCFEESSA-N
XLogP2.70
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide with MolForge

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Related Compounds

(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 71176435
1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44569943
(1S,4R)-1-[[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 71176445
(2S)-4-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine
CID 71176886
(1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948390
(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 24948203
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propylsulfonylpiperazine
CID 55353279
(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 162604722
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 162604720) is N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide is CC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](CC2O)C3(C)C)CC1.
What is the InChIKey of N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is VPUODZJXWVCHNN-CPXCFEESSA-N. The full InChI is InChI=1S/C22H31F3N4O4S/c1-14(30)27-17-10-16(22(23,24)25)12-26-19(17)28-6-8-29(9-7-28)34(32,33)13-21-5-4-15(11-18(21)31)20(21,2)3/h10,12,15,18,31H,4-9,11,13H2,1-3H3,(H,27,30)/t15-,18?,21-/m1/s1.
What are the key properties of N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 504.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 162604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).