(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide

C27H34F3N5O — CID 155353170

IUPAC(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N)N1CCC[C@H]1CO/N=C(\N=C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-24(21)27(28,29)30)25(33-2)34-36-18-23-7-5-16-35(23)26(31)32/h8-11,14-15,17,23H,2-7,12-13,16,18H2,1H3,(H3,31,32)/b34-25-/t23-/m0/s1
InChIKeyYVURIOOCQOAHMS-OHPNNISBSA-N
MW501.60 g/mol
LogP5.57
Rot. Bonds10

About (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide

(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide (PubChem CID 155353170) has the molecular formula C27H34F3N5O and a molecular weight of 501.60 g/mol. Its IUPAC name is (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
PubChem CID155353170
Molecular FormulaC27H34F3N5O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC Name(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N)N1CCC[C@H]1CO/N=C(\N=C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-24(21)27(28,29)30)25(33-2)34-36-18-23-7-5-16-35(23)26(31)32/h8-11,14-15,17,23H,2-7,12-13,16,18H2,1H3,(H3,31,32)/b34-25-/t23-/m0/s1
InChIKeyYVURIOOCQOAHMS-OHPNNISBSA-N
XLogP5.57
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
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
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
2-[Amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane
CID 143538970
1-Butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
CID 145378436
acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
CID 145378452
(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
CID 145378543
2-[[(Z)-[[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide (CID 155353170) is (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide is [H]/N=C(/N)N1CCC[C@H]1CO/N=C(\N=C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
The InChIKey is YVURIOOCQOAHMS-OHPNNISBSA-N. The full InChI is InChI=1S/C27H34F3N5O/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-24(21)27(28,29)30)25(33-2)34-36-18-23-7-5-16-35(23)26(31)32/h8-11,14-15,17,23H,2-7,12-13,16,18H2,1H3,(H3,31,32)/b34-25-/t23-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide?
(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide has a molecular weight of 501.60 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).