2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 160551488) has the molecular formula C83H106Cl3F3N12O7 and a molecular weight of 1547.19 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name	2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID	160551488
Molecular Formula	C83H106Cl3F3N12O7
Molecular Weight	1547.19 g/mol
Exact Mass	1544.73
IUPAC Name	2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILES	CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1.NC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)CC1
InChI	InChI=1S/C31H40F3N3O3.C27H36ClN5O2.C25H30Cl2N4O2/c1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)40-31(32,33)34;1-19(2)24-18-32(26(23-5-3-4-12-30-23)21-6-8-22(28)9-7-21)15-16-33(24)25(34)17-20-10-13-31(14-11-20)27(29)35;26-21-5-1-19(2-6-21)24(20-3-7-22(27)8-4-20)30-15-13-29(14-16-30)23(32)17-18-9-11-31(12-10-18)25(28)33/h5-13,23,27,29H,14-21H2,1-4H3;3-9,12,19-20,24,26H,10-11,13-18H2,1-2H3,(H2,29,35);1-8,18,24H,9-17H2,(H2,28,33)/t27-,29?;24-,26?;/m11./s1
InChIKey	QYDBCOQUGVPELR-QKNMHOOBSA-N
XLogP	14.46
TPSA	205.74 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	17
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.19
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 160551488) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1.NC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is QYDBCOQUGVPELR-QKNMHOOBSA-N. The full InChI is InChI=1S/C31H40F3N3O3.C27H36ClN5O2.C25H30Cl2N4O2/c1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)40-31(32,33)34;1-19(2)24-18-32(26(23-5-3-4-12-30-23)21-6-8-22(28)9-7-21)15-16-33(24)25(34)17-20-10-13-31(14-11-20)27(29)35;26-21-5-1-19(2-6-21)24(20-3-7-22(27)8-4-20)30-15-13-29(14-16-30)23(32)17-18-9-11-31(12-10-18)25(28)33/h5-13,23,27,29H,14-21H2,1-4H3;3-9,12,19-20,24,26H,10-11,13-18H2,1-2H3,(H2,29,35);1-8,18,24H,9-17H2,(H2,28,33)/t27-,29?;24-,26?;/m11./s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone;4-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 160551488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).