N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline

C27H29F4N5O2S — CID 168812781

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3ccccn3)CCN2CC(C)C(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H29F4N5O2S/c1-18-13-24(34-22-8-6-21(28)7-9-22)20(15-32)14-23(18)25-17-36(39(37,38)26-5-3-4-10-33-26)12-11-35(25)16-19(2)27(29,30)31/h3-10,13-15,19,25,32,34H,11-12,16-17H2,1-2H3/b32-15+/t19?,25-/m1/s1
InChIKeySEKYGPNFZCHEJO-WHWPHBCFSA-N
MW563.62 g/mol
LogP5.52
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline (PubChem CID 168812781) 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-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
PubChem CID168812781
Molecular FormulaC27H29F4N5O2S
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3ccccn3)CCN2CC(C)C(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H29F4N5O2S/c1-18-13-24(34-22-8-6-21(28)7-9-22)20(15-32)14-23(18)25-17-36(39(37,38)26-5-3-4-10-33-26)12-11-35(25)16-19(2)27(29,30)31/h3-10,13-15,19,25,32,34H,11-12,16-17H2,1-2H3/b32-15+/t19?,25-/m1/s1
InChIKeySEKYGPNFZCHEJO-WHWPHBCFSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline (CID 168812781) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3ccccn3)CCN2CC(C)C(F)(F)F)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline?
The InChIKey is SEKYGPNFZCHEJO-WHWPHBCFSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-18-13-24(34-22-8-6-21(28)7-9-22)20(15-32)14-23(18)25-17-36(39(37,38)26-5-3-4-10-33-26)12-11-35(25)16-19(2)27(29,30)31/h3-10,13-15,19,25,32,34H,11-12,16-17H2,1-2H3/b32-15+/t19?,25-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline has a molecular weight of 563.62 g/mol, XLogP of 5.52, 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-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168812781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).