(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

C30H39F3N4O3 — CID 10030706

IUPAC(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39)/t26-,27?/m1/s1
InChIKeyJLKFQJAEPTYPKQ-AVJYQCBHSA-N
MW560.66 g/mol
LogP5.43
Rot. Bonds5

About (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 10030706) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID10030706
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39)/t26-,27?/m1/s1
InChIKeyJLKFQJAEPTYPKQ-AVJYQCBHSA-N
XLogP5.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 23536847
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 70878924
(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 71040753
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
CID 142219993
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 162549356
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
bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
CID 159244615
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
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 (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 10030706) is (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is CC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is JLKFQJAEPTYPKQ-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39)/t26-,27?/m1/s1.
What are the key properties of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 10030706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).