2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide

C30H36F6N4 — CID 145056526

IUPAC2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C30H36F6N4/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38)/b25-7-,39-27-
InChIKeyRVZPYCUFMFCGSS-BURQDNQOSA-N
MW566.63 g/mol
LogP8.11
Rot. Bonds9

About 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide

2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 145056526) has the molecular formula C30H36F6N4 and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
PubChem CID145056526
Molecular FormulaC30H36F6N4
Molecular Weight566.63 g/mol
Exact Mass566.28
IUPAC Name2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C30H36F6N4/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38)/b25-7-,39-27-
InChIKeyRVZPYCUFMFCGSS-BURQDNQOSA-N
XLogP8.11
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981173
(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981233
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
2-[6-[3-(Trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
CID 131981270
6-[4-[2-(4-Ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
CID 131981300
N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
CID 131981335
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide
CID 131981472
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981473
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981478
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
CID 131981480
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539017

Frequently Asked Questions

What is the IUPAC name of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (CID 145056526) is 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is RVZPYCUFMFCGSS-BURQDNQOSA-N. The full InChI is InChI=1S/C30H36F6N4/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38)/b25-7-,39-27-.
What are the key properties of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 566.63 g/mol, XLogP of 8.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).