4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C27H34F3N5O4S — CID 142219945

IUPAC4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNCC1CN(C(c2ccccc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)40(38,39)23-8-6-21(7-9-23)25(20-4-2-1-3-5-20)34-14-15-35(22(17-31)18-34)24(36)16-19-10-12-33(13-11-19)26(32)37/h1-9,19,22,25H,10-18,31H2,(H2,32,37)
InChIKeyQEWXQYDEIXJYAQ-UHFFFAOYSA-N
MW581.66 g/mol
LogP2.72
Rot. Bonds7

About 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 142219945) has the molecular formula C27H34F3N5O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID142219945
Molecular FormulaC27H34F3N5O4S
Molecular Weight581.66 g/mol
Exact Mass581.23
IUPAC Name4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNCC1CN(C(c2ccccc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)40(38,39)23-8-6-21(7-9-23)25(20-4-2-1-3-5-20)34-14-15-35(22(17-31)18-34)24(36)16-19-10-12-33(13-11-19)26(32)37/h1-9,19,22,25H,10-18,31H2,(H2,32,37)
InChIKeyQEWXQYDEIXJYAQ-UHFFFAOYSA-N
XLogP2.72
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Related Compounds

2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142219771
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide
CID 142219958
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 158308741
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 142219945) is 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NCC1CN(C(c2ccccc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is QEWXQYDEIXJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4S/c28-27(29,30)40(38,39)23-8-6-21(7-9-23)25(20-4-2-1-3-5-20)34-14-15-35(22(17-31)18-34)24(36)16-19-10-12-33(13-11-19)26(32)37/h1-9,19,22,25H,10-18,31H2,(H2,32,37).
What are the key properties of 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 581.66 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 142219945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).