N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine

C25H29F3N4O2S — CID 59059123

IUPACN-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C25H29F3N4O2S/c1-17-23(31-24(30-17)19-5-7-20(8-6-19)25(26,27)28)16-32-13-11-21(12-14-32)29-15-18-3-9-22(10-4-18)35(2,33)34/h3-10,21,29H,11-16H2,1-2H3,(H,30,31)
InChIKeyIATBDYLMJGNCGW-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.56
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine

N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine (PubChem CID 59059123) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
PubChem CID59059123
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C25H29F3N4O2S/c1-17-23(31-24(30-17)19-5-7-20(8-6-19)25(26,27)28)16-32-13-11-21(12-14-32)29-15-18-3-9-22(10-4-18)35(2,33)34/h3-10,21,29H,11-16H2,1-2H3,(H,30,31)
InChIKeyIATBDYLMJGNCGW-UHFFFAOYSA-N
XLogP4.56
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine (CID 59059123) is N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine is Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(NCc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is IATBDYLMJGNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-17-23(31-24(30-17)19-5-7-20(8-6-19)25(26,27)28)16-32-13-11-21(12-14-32)29-15-18-3-9-22(10-4-18)35(2,33)34/h3-10,21,29H,11-16H2,1-2H3,(H,30,31).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine?
N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 506.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 59059123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).