(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide

C16H24F3N3O+2 — CID 8861755

IUPAC(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c1-12(15(23)20-2)22-8-6-21(7-9-22)11-13-4-3-5-14(10-13)16(17,18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,23)/p+2/t12-/m0/s1
InChIKeyFHVOHXFZFWNVNO-LBPRGKRZSA-P
MW331.38 g/mol
LogP-0.88
Rot. Bonds4

About (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8861755) has the molecular formula C16H24F3N3O+2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8861755
Molecular FormulaC16H24F3N3O+2
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c1-12(15(23)20-2)22-8-6-21(7-9-22)11-13-4-3-5-14(10-13)16(17,18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,23)/p+2/t12-/m0/s1
InChIKeyFHVOHXFZFWNVNO-LBPRGKRZSA-P
XLogP-0.88
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435604
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide (CID 8861755) is (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide is CNC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is FHVOHXFZFWNVNO-LBPRGKRZSA-P. The full InChI is InChI=1S/C16H22F3N3O/c1-12(15(23)20-2)22-8-6-21(7-9-22)11-13-4-3-5-14(10-13)16(17,18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,23)/p+2/t12-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 331.38 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8861755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).