[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C24H29ClFN5O — CID 130444982

IUPAC[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILES[H]/N=C/c1ccc(N2CCN(C(=O)[C@H]3CCCN3)CC2)cc1N[C@H](C)c1ccc(Cl)cc1F
InChIInChI=1S/C24H29ClFN5O/c1-16(20-7-5-18(25)13-21(20)26)29-23-14-19(6-4-17(23)15-27)30-9-11-31(12-10-30)24(32)22-3-2-8-28-22/h4-7,13-16,22,27-29H,2-3,8-12H2,1H3/b27-15+/t16-,22-/m1/s1
InChIKeyVIWWXOZDIWITGU-MYJJTYNHSA-N
MW457.98 g/mol
LogP4.05
Rot. Bonds6

About [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 130444982) has the molecular formula C24H29ClFN5O and a molecular weight of 457.98 g/mol. Its IUPAC name is [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID130444982
Molecular FormulaC24H29ClFN5O
Molecular Weight457.98 g/mol
Exact Mass457.20
IUPAC Name[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILES[H]/N=C/c1ccc(N2CCN(C(=O)[C@H]3CCCN3)CC2)cc1N[C@H](C)c1ccc(Cl)cc1F
InChIInChI=1S/C24H29ClFN5O/c1-16(20-7-5-18(25)13-21(20)26)29-23-14-19(6-4-17(23)15-27)30-9-11-31(12-10-30)24(32)22-3-2-8-28-22/h4-7,13-16,22,27-29H,2-3,8-12H2,1H3/b27-15+/t16-,22-/m1/s1
InChIKeyVIWWXOZDIWITGU-MYJJTYNHSA-N
XLogP4.05
TPSA71.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[[(1R)-1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444984
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444784
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
[4-(3,4-difluorophenyl)piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone;ethane
CID 143491994
[4-(4-hydroxyphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 60936747
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 130444982) is [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is [H]/N=C/c1ccc(N2CCN(C(=O)[C@H]3CCCN3)CC2)cc1N[C@H](C)c1ccc(Cl)cc1F.
What is the InChIKey of [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is VIWWXOZDIWITGU-MYJJTYNHSA-N. The full InChI is InChI=1S/C24H29ClFN5O/c1-16(20-7-5-18(25)13-21(20)26)29-23-14-19(6-4-17(23)15-27)30-9-11-31(12-10-30)24(32)22-3-2-8-28-22/h4-7,13-16,22,27-29H,2-3,8-12H2,1H3/b27-15+/t16-,22-/m1/s1.
What are the key properties of [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 457.98 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 130444982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).