2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide

C24H31F2N3O+2 — CID 8790788

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C24H29F2N3O/c1-17(18-2-3-18)27-23(30)16-28-12-14-29(15-13-28)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-11,17-18,24H,2-3,12-16H2,1H3,(H,27,30)/p+2/t17-/m0/s1
InChIKeyRXJZTQZLJBAHED-KRWDZBQOSA-P
MW415.53 g/mol
LogP0.75
Rot. Bonds7

About 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide

2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide (PubChem CID 8790788) has the molecular formula C24H31F2N3O+2 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
PubChem CID8790788
Molecular FormulaC24H31F2N3O+2
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1CC1
InChIInChI=1S/C24H29F2N3O/c1-17(18-2-3-18)27-23(30)16-28-12-14-29(15-13-28)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-11,17-18,24H,2-3,12-16H2,1H3,(H,27,30)/p+2/t17-/m0/s1
InChIKeyRXJZTQZLJBAHED-KRWDZBQOSA-P
XLogP0.75
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
N-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 40789873
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
2-chloro-N-[1-[1-[2-cyclopropyl-2-(4-fluorophenyl)acetyl]piperidin-4-yl]ethyl]acetamide
CID 154874831
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
1-(1-cyclobutylethyl)-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
CID 109499900
methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8790786
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
2-cyclopropyl-2-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 110355345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide (CID 8790788) is 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide is C[C@H](NC(=O)C[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1CC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide?
The InChIKey is RXJZTQZLJBAHED-KRWDZBQOSA-P. The full InChI is InChI=1S/C24H29F2N3O/c1-17(18-2-3-18)27-23(30)16-28-12-14-29(15-13-28)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-11,17-18,24H,2-3,12-16H2,1H3,(H,27,30)/p+2/t17-/m0/s1.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide?
2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide has a molecular weight of 415.53 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 8790788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).