2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C16H19ClF4N4O2 — CID 46444650

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H19ClF4N4O2/c17-13-7-12(18)2-1-11(13)8-24-3-5-25(6-4-24)9-14(26)23-15(27)22-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H2,22,23,26,27)
InChIKeyPVTMPAYHPAHVMM-UHFFFAOYSA-N
MW410.80 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 46444650) has the molecular formula C16H19ClF4N4O2 and a molecular weight of 410.80 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID46444650
Molecular FormulaC16H19ClF4N4O2
Molecular Weight410.80 g/mol
Exact Mass410.11
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H19ClF4N4O2/c17-13-7-12(18)2-1-11(13)8-24-3-5-25(6-4-24)9-14(26)23-15(27)22-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H2,22,23,26,27)
InChIKeyPVTMPAYHPAHVMM-UHFFFAOYSA-N
XLogP1.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 37387030
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 46444601
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 37385902
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 37386366
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26551560
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 46444650) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is PVTMPAYHPAHVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF4N4O2/c17-13-7-12(18)2-1-11(13)8-24-3-5-25(6-4-24)9-14(26)23-15(27)22-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H2,22,23,26,27).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 410.80 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 46444650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).