N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline

C26H29F4N7O2S — CID 168812734

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2(C(F)(F)F)CC2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H29F4N7O2S/c1-17-11-22(33-20-5-3-19(27)4-6-20)18(13-31)12-21(17)23-15-37(40(38,39)24-14-32-35(2)34-24)10-9-36(23)16-25(7-8-25)26(28,29)30/h3-6,11-14,23,31,33H,7-10,15-16H2,1-2H3/b31-13+/t23-/m0/s1
InChIKeyCJZRHOJCRYVXGP-XWYXTQPLSA-N
MW579.62 g/mol
LogP4.39
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline (PubChem CID 168812734) has the molecular formula C26H29F4N7O2S and a molecular weight of 579.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline
PubChem CID168812734
Molecular FormulaC26H29F4N7O2S
Molecular Weight579.62 g/mol
Exact Mass579.20
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2(C(F)(F)F)CC2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H29F4N7O2S/c1-17-11-22(33-20-5-3-19(27)4-6-20)18(13-31)12-21(17)23-15-37(40(38,39)24-14-32-35(2)34-24)10-9-36(23)16-25(7-8-25)26(28,29)30/h3-6,11-14,23,31,33H,7-10,15-16H2,1-2H3/b31-13+/t23-/m0/s1
InChIKeyCJZRHOJCRYVXGP-XWYXTQPLSA-N
XLogP4.39
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline (CID 168812734) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2(C(F)(F)F)CC2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline?
The InChIKey is CJZRHOJCRYVXGP-XWYXTQPLSA-N. The full InChI is InChI=1S/C26H29F4N7O2S/c1-17-11-22(33-20-5-3-19(27)4-6-20)18(13-31)12-21(17)23-15-37(40(38,39)24-14-32-35(2)34-24)10-9-36(23)16-25(7-8-25)26(28,29)30/h3-6,11-14,23,31,33H,7-10,15-16H2,1-2H3/b31-13+/t23-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline has a molecular weight of 579.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline is sourced from PubChem (CID 168812734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).