4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C30H40F3N5O4S — CID 20794826

IUPAC4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CN(C(c2ccccc2)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C30H40F3N5O4S/c1-29(2,3)25-20-37(17-18-38(25)26(39)19-21-13-15-36(16-14-21)28(34)40)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)35-43(41,42)30(31,32)33/h4-12,21,25,27,35H,13-20H2,1-3H3,(H2,34,40)
InChIKeyIOILBXYDQVPFQR-UHFFFAOYSA-N
MW623.74 g/mol
LogP4.78
Rot. Bonds7

About 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 20794826) has the molecular formula C30H40F3N5O4S and a molecular weight of 623.74 g/mol. Its IUPAC name is 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID20794826
Molecular FormulaC30H40F3N5O4S
Molecular Weight623.74 g/mol
Exact Mass623.28
IUPAC Name4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CN(C(c2ccccc2)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C30H40F3N5O4S/c1-29(2,3)25-20-37(17-18-38(25)26(39)19-21-13-15-36(16-14-21)28(34)40)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)35-43(41,42)30(31,32)33/h4-12,21,25,27,35H,13-20H2,1-3H3,(H2,34,40)
InChIKeyIOILBXYDQVPFQR-UHFFFAOYSA-N
XLogP4.78
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 142219945
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
2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220252
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
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
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
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 142219796
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 20794826) is 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(C)(C)C1CN(C(c2ccccc2)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is IOILBXYDQVPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O4S/c1-29(2,3)25-20-37(17-18-38(25)26(39)19-21-13-15-36(16-14-21)28(34)40)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)35-43(41,42)30(31,32)33/h4-12,21,25,27,35H,13-20H2,1-3H3,(H2,34,40).
What are the key properties of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 623.74 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 20794826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).