N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide

C24H26ClF3N4O3 — CID 158407444

IUPACN-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClF3N4O3/c1-2-30-10-12-31(13-11-30)23(35)32(20-5-3-4-19(25)14-20)16-17-6-8-18(9-7-17)21(33)15-29-22(34)24(26,27)28/h3-9,14H,2,10-13,15-16H2,1H3,(H,29,34)
InChIKeyDJJYGKISORNMSM-UHFFFAOYSA-N
MW510.94 g/mol
LogP3.97
Rot. Bonds7

About N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 158407444) has the molecular formula C24H26ClF3N4O3 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID158407444
Molecular FormulaC24H26ClF3N4O3
Molecular Weight510.94 g/mol
Exact Mass510.16
IUPAC NameN-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClF3N4O3/c1-2-30-10-12-31(13-11-30)23(35)32(20-5-3-4-19(25)14-20)16-17-6-8-18(9-7-17)21(33)15-29-22(34)24(26,27)28/h3-9,14H,2,10-13,15-16H2,1H3,(H,29,34)
InChIKeyDJJYGKISORNMSM-UHFFFAOYSA-N
XLogP3.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772736
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 157495310
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
N,4-diphenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 158161093
N-(3-methylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide;N-(3-methylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]morpholine-4-carboxamide
CID 160525923
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmorpholine-4-carboxamide;N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772734
N-pyridin-2-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
CID 159594359
N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]pyrrolidine-1-carboxamide;N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 157312462
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 159503315
N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 140894876
4,4-difluoro-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;4,4-difluoro-N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159254833

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide (CID 158407444) is N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is DJJYGKISORNMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O3/c1-2-30-10-12-31(13-11-30)23(35)32(20-5-3-4-19(25)14-20)16-17-6-8-18(9-7-17)21(33)15-29-22(34)24(26,27)28/h3-9,14H,2,10-13,15-16H2,1H3,(H,29,34).
What are the key properties of N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 510.94 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 158407444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).