(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide

C19H21ClF2N3O+ — CID 9442700

IUPAC(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClF2N3O/c1-13(19(26)23-18-16(21)6-3-7-17(18)22)24-8-10-25(11-9-24)15-5-2-4-14(20)12-15/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyGIWQZWGTBJFKSR-ZDUSSCGKSA-O
MW380.85 g/mol
LogP2.35
Rot. Bonds4

About (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide

(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide (PubChem CID 9442700) has the molecular formula C19H21ClF2N3O+ and a molecular weight of 380.85 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
PubChem CID9442700
Molecular FormulaC19H21ClF2N3O+
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClF2N3O/c1-13(19(26)23-18-16(21)6-3-7-17(18)22)24-8-10-25(11-9-24)15-5-2-4-14(20)12-15/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyGIWQZWGTBJFKSR-ZDUSSCGKSA-O
XLogP2.35
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2454279
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8529813
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxyethyl)propanamide
CID 9442622
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854
(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9442798
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide (CID 9442700) is (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide is C[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The InChIKey is GIWQZWGTBJFKSR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H20ClF2N3O/c1-13(19(26)23-18-16(21)6-3-7-17(18)22)24-8-10-25(11-9-24)15-5-2-4-14(20)12-15/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide has a molecular weight of 380.85 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 9442700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).