N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline

C27H29F4N5O2S — CID 168812756

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnccc3C)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H29F4N5O2S/c1-18-7-9-33-16-26(18)39(37,38)36-12-11-35(10-8-27(29,30)31)25(17-36)23-14-20(15-32)24(13-19(23)2)34-22-5-3-21(28)4-6-22/h3-7,9,13-16,25,32,34H,8,10-12,17H2,1-2H3/b32-15+/t25-/m1/s1
InChIKeyROTRKBCEBARDMP-KEENISDJSA-N
MW563.62 g/mol
LogP5.58
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (PubChem CID 168812756) has the molecular formula C27H29F4N5O2S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
PubChem CID168812756
Molecular FormulaC27H29F4N5O2S
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnccc3C)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H29F4N5O2S/c1-18-7-9-33-16-26(18)39(37,38)36-12-11-35(10-8-27(29,30)31)25(17-36)23-14-20(15-32)24(13-19(23)2)34-22-5-3-21(28)4-6-22/h3-7,9,13-16,25,32,34H,8,10-12,17H2,1-2H3/b32-15+/t25-/m1/s1
InChIKeyROTRKBCEBARDMP-KEENISDJSA-N
XLogP5.58
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline 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

N-(4-(2-(4-(3-cyano-5-trifluoromethylphenyl)piperazin-1-yl)ethyl)cyclohexyl)-3-pyridinesulfonic amide
CID 10142798
N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)cyclohexyl)pyridine-3-sulfonamide
CID 44435100
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(isopropylsulfonyl)piperazine
CID 121481824
2-Fluoro-N-{4-[(6-fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 44344454
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
(E)-1-(ethylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
CID 122439274
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 3238629
2,5-difluoro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3240067
4-fluoro-N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 4079117
4-fluoro-N-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 16806787
N-[2-(4-benzylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl]-2,5-difluorobenzene-1-sulfonamide
CID 16812364
N-{4-[(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 44344455

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline (CID 168812756) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnccc3C)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?
The InChIKey is ROTRKBCEBARDMP-KEENISDJSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-18-7-9-33-16-26(18)39(37,38)36-12-11-35(10-8-27(29,30)31)25(17-36)23-14-20(15-32)24(13-19(23)2)34-22-5-3-21(28)4-6-22/h3-7,9,13-16,25,32,34H,8,10-12,17H2,1-2H3/b32-15+/t25-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline has a molecular weight of 563.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168812756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).